ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
12469 | COc1ccc2c(c1)OC(O)(C(F)(F)F)CC2=O | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][=O] | c13ccc2c(c1)OC4(O)CC2=O.C4(F)(F)F.CO3 |
12470 | O=C1CC(O)(C(F)(F)C(F)F)Oc2ccccc21 | [O][=C][C][C][Branch1][C][O][Branch1][=N][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | O=C1CC3(O)Oc2ccccc21.C3(F)(F)C(F)F |
12472 | O=C1CC(O)(C(F)(F)F)Oc2ccc(Cl)cc21 | [O][=C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S] | O=C1CC3(O)Oc2ccc(Cl)cc21.C3(F)(F)F |
12474 | O=C1CC(O)(C(F)(F)C(F)F)Oc2c1ccc1ccccc21 | [O][=C][C][C][Branch1][C][O][Branch1][=N][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][O][C][=C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | O=C1CC3(O)Oc2c1ccc1ccccc21.C3(F)(F)C(F)F |
12476 | Cc1ccc(S(=O)(=O)Nc2ccn(-c3ccccc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S4(=O)=O)cc1.c15ccn6n1.c16ccccc1.N45 |
12479 | CCOC(=O)c1cn(CC)c2cc(F)c(OCC)cc2c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][C][F][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][#Branch2][C][Ring1][S][=O] | c17cn8c2cc(F)c6cc2c1=O.C37=O.CC4.O34.C8C.O56.C5C |
12481 | CC(C)(C)N(Cc1ccccc1)C(=O)c1ccco1 | [C][C][Branch1][C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c16ccccc1.c15ccco1.CC3(C)C.N234.C25=O.C46 |
12482 | CCOC(=O)C1=C(C)NC(=O)C(C(N)=O)C1c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C1=C(C)NC(=O)C4C15.c15ccccc1.C4(N)=O.CC3.O23 |
12484 | CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ncncn2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=N][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | C17CCC5CC1.C3(=O)CCC4=O.c16ncncn1.CC7(C)C.O35.N46 |
12485 | CCN(CC)C(=O)COc1ccc(Cl)cc1Cl | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c14ccc(Cl)cc1Cl.C2(=O)C3.N256.CC5.C6C.O34 |
12486 | Cc1nc(C(F)(F)F)nc(Nc2ccccc2)c1C#N | [C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][#N] | Cc1nc5nc3c1C#N.c14ccccc1.C5(F)(F)F.N34 |
12487 | CCn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | n15c(=O)c2c(nc3n2CCN34)n(C)c1=O.c14ccccc1.CC5 |
12488 | O=C(NCCc1c[nH]c2ccccc12)c1ccco1 | [O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c16c[nH]c2ccccc12.c15ccco1.O=C35.C4C6.N34 |
12489 | c1nnc2c3c4c(sc3n3cnnc3n12)CCCCC4 | [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][C][C][Ring1][#C] | c1nnc2c3c4c(sc3n3cnnc3n12)CCCCC4 |
12490 | Cc1nn(C(=O)NC2CCCCC2)c(C)c1Cl | [C][C][=N][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][#C][Cl] | Cc1nn(C3=O)c(C)c1Cl.C14CCCCC1.N34 |
12491 | CC(=O)OC(Cn1nc(C)cc1C)c1ccccc1 | [C][C][=Branch1][C][=O][O][C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14nc(C)cc1C.c15ccccc1.C35C4.CC2=O.O23 |
12492 | OC(COc1ccccc1)Cn1cc(Br)cn1 | [O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | c13ccccc1.n14cc(Br)cn1.OC(C2)C4.O23 |
12493 | O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCOCC1 | [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][O][C][C][Ring1][=Branch1] | c14cn5nc16.c15ccccc1.c16ccccc1.N13CCOCC1.O=C34 |
12494 | CC(=O)c1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c16ccc4cc1.C15CC(=O)OC17.c17ccccc1.CC6=O.C35=O.N34 |
12495 | O=C1CC(C(=O)Nc2ccccc2)C(c2ccccc2)O1 | [O][=C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | O=C1CC5C6O1.c14ccccc1.c16ccccc1.C35=O.N34 |
12496 | CCn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][N][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=N][C][=C][Ring1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n15c4nc2c1c(=O)[nH]c(=O)n2C.N14CCN3CC1.C3(C)=O.CC5 |
12497 | COC(=O)C(Cc1ccccc1)NC(=O)C1CC1c1ccccc1 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C4C6.c16ccccc1.c17ccccc1.C15CC17.C35=O.CO2.N34 |
12498 | CCOC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C] | n17c(C)nc2ccccc2c1=O.c16ccc7cc1.C46=O.CC5.O45 |
12500 | O=C(Nc1ccc(Br)c2cccnc12)c1ccco1 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c14ccc(Br)c2cccnc12.c15ccco1.O=C35.N34 |
12502 | Cc1ccc(Nc2nc(C)cc(C)c2C(N)=O)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c13nc(C)cc(C)c15.Cc1ccc4c(C)c1.C5(N)=O.N34 |
12503 | CC(C)(C)NS(=O)(=O)c1cccc(C(F)(F)F)c1 | [C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | S3(=O)(=O)c1cccc4c1.CC2(C)C.C4(F)(F)F.N23 |
12504 | O=C(NC1CCCCC1)NS(=O)(=O)c1ccccc1Cl | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | S4(=O)(=O)c1ccccc1Cl.C15CCCCC1.O=C23.N25.N34 |
12505 | Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | c17ccc2c(c1)OCCO2.Cc1ccc6c(C)c1.C5C4=O.O56.N47 |
12506 | COc1cc(OC)nc(NC(=O)Nc2ccc(Cl)cc2)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | c15cc6nc7n1.c18ccc(Cl)cc1.C34=O.CO5.O6C.N37.N48 |
12507 | CCC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring2][Ring1][C] | c18cc2ccccc2o1.c16cccc7c1.CCC4=O.C58=O.N46.N57 |
12509 | O=C(COc1ccc(Br)cc1)Nc1cccnc1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(Br)cc1.c15cccnc1.O=C2C3.O34.N25 |
12510 | CN(C)c1nc(N)nc(Nc2ccccc2C#N)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][Ring1][S] | c13nc4nc(N)n1.c15ccccc1C#N.CN3C.N45 |
12511 | CCc1nc2scc(-c3cccs3)c2c(=O)o1 | [C][C][C][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][#Branch2][C][=Branch1][C][=O][O][Ring1][#C] | c14nc2scc5c2c(=O)o1.c15cccs1.CC4 |
12512 | COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1 | [C][O][C][=N][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | S6(=O)(=O)c1ccccc1C.c15nc7nc(C)n1.C34=O.CO5.N37.N46 |
12514 | CC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 | [C][C][Branch1][C][C][C][N][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2c(c(=O)n(C)c(=O)n2C)n15.c16ccccc1.CC(C)C3.N34.C56 |
12515 | Cn1c(=O)c2c(nc(NC3CCCCC3)n2C)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][N][C][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c(=O)c2c(nc4n2C)n(C)c1=O.C15CCCCC1.N45 |
12516 | CCC(C)NS(=O)(=O)c1ccc(Br)cc1 | [C][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(Br)cc1.CCC2C.N23 |
12517 | O=S(=O)(NC1CC1)c1ccc(Br)cc1 | [O][=S][=Branch1][C][=O][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | O=S2(=O)c1ccc(Br)cc1.C13CC1.N23 |
12518 | CCN(CC)S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c16nc(C)cc(C)n1.N45S(=O)(=O)N2.C23=O.CC4.C5C.N36 |
12519 | Cc1cccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c16nn(C)c(=O)c2ccccc12.Cc1cccc5c1.C4(=O)C6.N45 |
12520 | CCN(C(=O)Cc1nn(C)c(=O)c2ccccc12)c1ccccc1 | [C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nn(C)c(=O)c2ccccc12.c15ccccc1.C3(=O)C6.N345.CC4 |
12521 | Cc1cc(OCC(=O)NCc2ccncc2)ccc1Br | [C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Br] | Cc1cc5ccc1Br.c17ccncc1.C4C3=O.O45.N36.C67 |
12522 | Cc1ccc(OCC(=O)NCc2ccncc2)c(Br)c1 | [C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1] | Cc1ccc5c(Br)c1.c17ccncc1.C4C3=O.O45.N36.C67 |
12523 | COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)OCCO2 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c14cccc5c17.C37=O.CO4.O5C.N36 |
12524 | O=C(Nc1ccc2c(c1)C(=O)OC2)NC1CCCCC1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)C(=O)OC2.C16CCCCC1.O=C34.N35.N46 |
12525 | CN1C(=O)N(C)C(O)(c2ccccc2)C1(O)c1ccccc1 | [C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CN1C(=O)N(C)C3(O)C14O.c13ccccc1.c14ccccc1 |
12526 | Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(N)=O)ccc12 | [C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][C][=C][Ring2][Ring1][Branch2][Ring1][N] | Cc1c5c(=O)oc2c(C)c4ccc12.c16ccccc1.C3C(N)=O.C56.O34 |
12529 | Cc1c(C)c2ccc(OCC(N)=O)c(C)c2oc1=O | [C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][Branch1][C][C][=C][Ring1][N][O][C][Ring1][P][=O] | Cc1c(C)c2ccc4c(C)c2oc1=O.C3C(N)=O.O34 |
12530 | O=C(Cn1cnc2ccccc21)Nc1cccc(C(F)(F)F)c1 | [O][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | n15cnc2ccccc21.c14cccc6c1.O=C3C5.C6(F)(F)F.N34 |
12531 | O=C(Cn1nnc2ccccc21)Nc1cccc(C(F)(F)F)c1 | [O][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | n15nnc2ccccc21.c14cccc6c1.O=C3C5.C6(F)(F)F.N34 |
12532 | CCN(CC)C(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][Ring1][O] | c16ccc2c3c(c(=O)oc2c1C)CCC3.C4(=O)C5.N478.CC7.C8C.O56 |
12533 | CCn1c(C)nc2cc(S(=O)(=O)N3CCCC3)ccc21 | [C][C][N][C][Branch1][C][C][=N][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C] | n15c(C)nc2cc(S4(=O)=O)ccc21.N14CCCC1.CC5 |
12535 | N#Cc1c(N)n(-c2cccc(O)c2)c2nc3ccccc3nc12 | [N][#C][C][=C][Branch1][C][N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch2] | N#Cc1c(N)n4c2nc3ccccc3nc12.c14cccc(O)c1 |
12536 | CCOC(=O)c1c(N)n(CCO)c2nc3ccccc3nc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][Ring2][C][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][#Branch2] | c16c(N)n7c2nc3ccccc3nc12.C46=O.C7CO.CC5.O45 |
12539 | COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#C] | C3(=O)C1=C(C)N4C(=O)C1.c15ccccc1.C4C5.CO3 |
12540 | COc1ccc(CCC2=NCCn3cccc32)cc1 | [C][O][C][=C][C][=C][Branch1][S][C][C][C][=N][C][C][N][C][=C][C][=C][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring1][P] | C5CC1=NCCn2cccc21.c14ccc5cc1.CO4 |
12541 | Cc1ccc(S(=O)(=O)NC(C)C2COc3ccccc3O2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S5(=O)=O)cc1.C16COc2ccccc2O1.C46C.N45 |
12542 | CCOC(=O)Cn1c(C(F)(F)F)nc2ccccc21 | [C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | n15c6nc2ccccc21.C3(=O)C5.C6(F)(F)F.CC4.O34 |
12543 | Cc1cc(C)n(C(=O)CNC(=O)c2ccccc2F)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n(C(=O)C4)n1.c15ccccc1F.C35=O.N34 |
12544 | Cc1cc(C)n(C(=O)CNC(=O)c2ccc(F)cc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n(C(=O)C4)n1.c15ccc(F)cc1.C35=O.N34 |
12545 | Cc1cc(C)n(C(=O)CNC(=O)c2cccc(Cl)c2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n(C(=O)C4)n1.c15cccc(Cl)c1.C35=O.N34 |
12546 | Cc1cc(C)n(C(=O)CNC(=O)c2ccc(Br)cc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n(C(=O)C4)n1.c15ccc(Br)cc1.C35=O.N34 |
12547 | COc1ccccc1C(=O)NCC(=O)n1nc(C)cc1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | C4C(=O)n1nc(C)cc1C.c13ccccc15.C25=O.CO3.N24 |
12548 | COc1ccc(C(=O)NCC(=O)n2nc(C)cc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | C5C(=O)n1nc(C)cc1C.c14ccc6cc1.C36=O.CO4.N35 |
12549 | Cc1cc(C)n(C(=O)CNC(=O)c2cccs2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][=Ring1][P] | Cc1cc(C)n(C(=O)C4)n1.c15cccs1.C35=O.N34 |
12550 | COc1ccc(CC(=O)NCC(=O)n2nc(C)cc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | C5C(=O)n1nc(C)cc1C.c14ccc6cc1.C6C3=O.CO4.N35 |
12552 | CCOc1ccc(C(=O)NCC(=O)n2nc(C)cc2C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | C6C(=O)n1nc(C)cc1C.c15ccc7cc1.C37=O.CC4.O45.N36 |
12553 | Nc1nc(N)nc(-c2ccc(Oc3ccccc3)cc2)n1 | [N][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=N][Ring2][Ring1][Ring2] | Nc1nc6nc(N)n1.c16ccc4cc1.c15ccccc1.O45 |
12554 | CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C1c1ccncc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][N][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1] | C2(=O)C1=C(C)OC(N)=C(C3=O)C16.c16ccncc1.CC4.O24.O35.C5C |
12555 | CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C1c1cccc(O)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][N][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][=N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | C2(=O)C1=C(C)OC(N)=C(C3=O)C16.c16cccc(O)c1.CC4.O24.O35.C5C |
12556 | c1cncc(-c2nc3sc(-c4cccnc4)nc3s2)c1 | [C][=C][N][=C][C][Branch2][Ring1][#Branch1][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=Ring1][O][S][Ring1][=C][=C][Ring2][Ring1][Ring2] | c15nc2sc6nc2s1.c1cncc5c1.c16cccnc1 |
12557 | Cn1c(CNc2ccc(S(N)(=O)=O)cc2)nc2ccccc21 | [C][N][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c5nc2ccccc21.c14ccc(S(N)(=O)=O)cc1.C35.N34 |
12558 | COc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C] | c13ccc(S6(=O)=O)cc14.c17ccc(C)cc1.CO3.N56.C57.O4C |
12559 | COc1ccc(-n2c(-c3ccccn3)nc3ccccc3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | n15c6nc2ccccc2c1=O.c14ccc5cc1.c16ccccn1.CO4 |
12561 | Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N(C)C)CCCC2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Ring1][N] | c15sc2c(c17)CCCC2.Cc1ccccc16.C36=O.C47=O.N4(C)C.N35 |
12565 | Cc1cc(-n2cc(F)c(=O)[nH]c2=O)nc(-c2ccccc2)n1 | [C][C][=C][C][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | n13cc(F)c(=O)[nH]c1=O.Cc1cc3nc4n1.c14ccccc1 |
12566 | CCOC(=O)c1c(C)nn(Cc2cccc(Cl)c2)c1N | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][=C][N] | c15c(C)nn6c1N.c17cccc(Cl)c1.C35=O.CC4.O34.C67 |
12567 | CC1=C(C(N)=O)C(c2ccc(Cl)cc2)NC(=O)N1 | [C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring1][P] | CC1=C(C(N)=O)C3NC(=O)N1.c13ccc(Cl)cc1 |
12568 | COc1ccc(C2NC(=O)NC(C)=C2C(N)=O)c2ccccc12 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | c13ccc4c2ccccc12.C14NC(=O)NC(C)=C1C(N)=O.CO3 |
12569 | Fc1cnc(N2CCOCC2)nc1Nc1ccccn1 | [F][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | Fc1cnc3nc14.N13CCOCC1.c15ccccn1.N45 |
12571 | N#CC1Cn2c(nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)S1 | [N][#C][C][C][N][C][=Branch2][Ring1][=C][=N][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][S][Ring2][Ring1][=Branch1] | N#CC1Cn2c(nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)S1 |
12574 | CC1=CCC2(CO)COC(c3ccccc3O)C1C2 | [C][C][=C][C][C][Branch1][Ring1][C][O][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][P][C][Ring1][#C] | CC1=CCC24COC5C1C2.c15ccccc1O.C4O |
12575 | CC1=CCC2(CO)COC(c3ccc(O)cc3)C1C2 | [C][C][=C][C][C][Branch1][Ring1][C][O][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][P][C][Ring1][#C] | CC1=CCC24COC5C1C2.c15ccc(O)cc1.C4O |
12576 | CC12CCC3(CO)COC(c4ccccc4O1)C2C3 | [C][C][C][C][C][Branch1][Ring1][C][O][C][O][C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][S][C][Ring1][P][C][Ring1][#C] | CC12CCC35COC(c4ccccc4O1)C2C3.C5O |
12577 | O=C(OCC1c2ccccc2-c2ccccc21)N1CCOCC1 | [O][=C][Branch2][Ring1][=Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | C5C1c2ccccc2-c2ccccc21.N14CCOCC1.O=C34.O35 |
12583 | CCOC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#C][Ring1][O][O] | C4(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O.CC5.O45 |
12584 | CCOC(=O)Cn1cc(Br)c(=O)[nH]c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O] | n14cc(Br)c(=O)[nH]c1=O.C2(=O)C4.CC3.O23 |
12587 | CC(=O)Oc1ccc(C(=O)Nc2ccccc2O)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][S] | c15ccc7cc1.c16ccccc1O.CC3=O.C47=O.O35.N46 |
12588 | COc1cc(OC)cc(C(=O)N2C(C)CCCC2C)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c14cc5cc6c1.N13C(C)CCCC1C.C36=O.CO4.O5C |
12589 | O=C(Cn1nnc2ccccc21)Nc1ccc(Br)cc1 | [O][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | n15nnc2ccccc21.c14ccc(Br)cc1.O=C3C5.N34 |
12590 | Cc1nnc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)s1 | [C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][S][Ring2][Ring1][=Branch1] | c16ccc7cc1.Cc1nnc5s1.c18ccccc1.C46=O.C78=O.N45 |
12591 | CCc1nnc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][S][Ring2][Ring1][=Branch1] | c16ccc7cc1.c19nnc5s1.c18ccccc1.C46=O.C78=O.CC9.N45 |
12592 | COc1ccccc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc(S(N)(=O)=O)cc1.c12ccccc14.CO2.N34 |
12593 | COc1cc(C=c2sc3ncnn3c2=O)ccc1OCCC(C)C | [C][O][C][=C][C][Branch1][#C][C][=C][S][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][Branch2][=O][=C][C][=C][Ring1][S][O][C][C][C][Branch1][C][C][C] | c15cc(C=c2sc3ncnn3c2=O)ccc16.C4CC(C)C.CO5.O46 |
12594 | Cc1cc(C)n(C(=O)c2cc(F)c(F)cc2Cl)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][N][=Ring1][P] | Cc1cc(C)n(C3=O)n1.c13cc(F)c(F)cc1Cl |
12595 | O=C(c1cc(F)c(F)cc1Cl)N1CCOCC1 | [O][=C][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][N][C][C][O][C][C][Ring1][=Branch1] | c13cc(F)c(F)cc1Cl.N12CCOCC1.O=C23 |
12596 | c1ccc(-c2cc(-c3ccccn3)nnc2-c2ccccn2)cc1 | [C][=C][C][=C][Branch2][Ring1][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | c16cc4nnc15.c1ccc6cc1.c14ccccn1.c15ccccn1 |
12597 | CCc1cc2c(NCc3ccco3)ncnc2s1 | [C][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=N][S][Ring1][S] | c16cc2c5ncnc2s1.c17ccco1.CC6.N45.C47 |
12598 | CCc1cc2c(NCc3ccccc3)ncnc2s1 | [C][C][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][=C][S][Ring1][P] | c16cc2c5ncnc2s1.c17ccccc1.CC6.N45.C47 |
12599 | COC(=O)C1=C(C)NC(=O)NC1c1cc(Cl)cc(Cl)c1OC | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C] | C2(=O)C1=C(C)NC(=O)NC14.c14cc(Cl)cc(Cl)c13.CO2.O3C |
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