ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
5340 | COc1cc(C(=O)Nc2ccc(CC#N)cc2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc8cc5c16.c17ccc9cc1.C38=O.C9C#N.CO4.N37.O5C.O6C |
5341 | O=C(COc1cccc(Cl)c1)N1CCOCC1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14cccc(Cl)c1.N12CCOCC1.O=C2C3.O34 |
5342 | O=C(COc1cccc(Cl)c1)Nc1ccccc1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cccc(Cl)c1.c15ccccc1.O=C2C3.O34.N25 |
5343 | Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc1ccc2c(c1)OCO2 | [C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | Cc1[nH]c(=O)[nH]c(=O)c1S4(=O)=O.c15ccc2c(c1)OCO2.N34.C35 |
5344 | NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O | [N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring1][N][=Branch1][C][=O][=O] | N14c2cccc3cccc(c23)S1(=O)=O.NC(=O)C4 |
5346 | CC(=O)Nc1c(C(=O)Nc2ccccc2)nnn1Cc1ccccc1 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c7nnn18.c16ccccc1.c19ccccc1.CC3=O.C47=O.N35.N46.C89 |
5349 | O=C(COc1cccc(Cl)c1)NCCc1nc2ccccc2[nH]1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17nc2ccccc2[nH]1.c15cccc(Cl)c1.O=C3C4.C6C7.O45.N36 |
5350 | c1ccc(-c2noc(CSc3nnnn3-c3ccccc3)n2)cc1 | [C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c1ccc8cc1.c18noc5n1.c17nnnn16.c16ccccc1.C45.S47 |
5351 | Cc1ccc(-c2noc(CSc3nc(N)cc(N)n3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c16nc(N)cc(N)n1.Cc1ccc7cc1.c17noc5n1.C45.S46 |
5352 | C#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(C)cc2)n1 | [C][#C][C][Branch1][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][N] | c16ccc(C)cc1.C#CC4(C)CC.n15nnc6n1.C3(=O)C5.N34 |
5353 | O=c1[nH]c2ccc(S(=O)(=O)NC3CCCC3)cc2[nH]1 | [O][=C][NH1][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][NH1][Ring2][Ring1][C] | O=c1[nH]c2ccc(S4(=O)=O)cc2[nH]1.C15CCCC1.N45 |
5354 | Nc1cc(C(F)(F)F)ccc1NCCc1ccccn1 | [N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Nc1cc5ccc13.c14ccccn1.C5(F)(F)F.C2C4.N23 |
5355 | CC(=O)Oc1cc(C)ccc1C(O)(C(F)(F)F)C(F)(F)F | [C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | C4(O)(C(F)(F)F)C(F)(F)F.c13cc(C)ccc14.CC2=O.O23 |
5357 | COC(=O)c1cc(=O)n2c(n1)sc1cc(OC)ccc12 | [C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][N] | c15cc(=O)n2c(n1)sc1cc4ccc12.C35=O.CO3.O4C |
5358 | O=C(COc1ccc(Br)cc1)Nc1c[nH]c(=O)[nH]c1=O | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c15c[nH]c(=O)[nH]c1=O.c14ccc(Br)cc1.O=C2C3.O34.N25 |
5359 | CC(C)(C)Nc1nc2nonc2nc1NC(C)(C)C | [C][C][Branch1][C][C][Branch1][C][C][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][Branch1][C][C][Branch1][C][C][C] | c15nc2nonc2nc16.CC3(C)C.C4(C)(C)C.N35.N46 |
5360 | CCC(=O)c1cc2c(cc1NC(=O)c1cccc(Cl)c1)OCCO2 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][C][O][Ring2][Ring1][C] | c15cc2c(cc14)OCCO2.c16cccc(Cl)c1.CCC5=O.C36=O.N34 |
5361 | COc1ccc(NC(=O)COc2ccccc2Cl)cc1 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][C] | c15ccc7cc1.c16ccccc1Cl.C3(=O)C4.CO5.N37.O46 |
5362 | COc1ccc(NC(=O)COc2ccccc2Cl)c(OC)c1 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15ccc8c7c1.c16ccccc1Cl.C3(=O)C4.CO5.N38.O46.O7C |
5363 | COc1ccc(OC)c(NC(=O)COc2ccccc2Cl)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][Ring2] | c15ccc6c8c1.c17ccccc1Cl.C3(=O)C4.CO5.O6C.N38.O47 |
5365 | O=C(COc1ccccc1Cl)NCc1ccco1 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][=C][C][=C][O][Ring1][Branch1] | c14ccccc1Cl.c16ccco1.O=C2C3.O34.N25.C56 |
5366 | O=S1(=O)c2cccc3cccc(c23)N1Cc1ccccn1 | [O][=S][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring1][=N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=S1(=O)c2cccc3cccc(c23)N14.c15ccccn1.C45 |
5367 | Cc1ccc(-c2nnn(CC(=O)NCc3ccccn3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.c18nnn6n1.c17ccccn1.C6C4=O.N45.C57 |
5368 | O=C(COc1ccccc1Cl)Nc1nccs1 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=N][C][=C][S][Ring1][Branch1] | c14ccccc1Cl.c15nccs1.O=C2C3.O34.N25 |
5370 | CCOC(=O)c1c(C)c(NC(C)=O)c(C)n1C(C)=O | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Ring1][O][C][Branch1][C][C][=O] | c16c(C)c5c(C)n1C(C)=O.C26=O.C3(C)=O.CC4.O24.N35 |
5371 | O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S4(=O)(=O)c1ccccc1.N13CCN4CC1.c15ccccc1.O=C3C5 |
5373 | Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(F)cc1 | [C][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nc2ccc(Br)cc2c(=O)n13.c13ccc(F)cc1 |
5374 | CC(=O)NC(C)(C)Cc1ccc(O)c(Br)c1 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2] | c14ccc(O)c(Br)c1.C3(C)(C)C4.CC2=O.N23 |
5376 | NC1=Nc2ccc(Cl)cc2C1(O)c1ccccc1 | [N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | NC1=Nc2ccc(Cl)cc2C1(O)c1ccccc1 |
5377 | Cc1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][C] | Cc1ccc(S3(=O)=O)cc1.c14ccccc1C#N.N34 |
5379 | Cc1cccc(NC(=O)C2CC(=O)OC23CCCCC3)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | C16CC(=O)OC12CCCCC2.Cc1cccc5c1.C46=O.N45 |
5380 | COc1ccc(C2(C(=O)N3CCCC3)CCCC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C][O][C] | c15ccc8cc16.C178CCCC1.N14CCCC1.C47=O.CO5.O6C |
5381 | COc1ccc(C2(C(=O)N3CCCCC3)CCCC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc8cc16.C178CCCC1.N14CCCCC1.C47=O.CO5.O6C |
5382 | Cc1c(NC(=O)Cc2ccccc2)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C] | Cc1c4c(=O)n6n1C.c15ccccc1.c16ccccc1.C3(=O)C5.N34 |
5383 | CCn1cc(C(=O)Nc2ccc(CC#N)cc2)c(C)n1 | [C][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C][Branch1][C][C][=N][Ring2][Ring1][C] | n16cc5c(C)n1.c14ccc7cc1.C35=O.C7C#N.CC6.N34 |
5384 | Cc1cccc(C(=O)Nc2ccc(CC#N)cc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][C] | Cc1cccc5c1.c14ccc6cc1.C35=O.C6C#N.N34 |
5385 | CC(C)(C)c1ccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][NH1][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][=Branch2][C][#N][C][=C][Ring1][P] | c14n[nH]c(S(C)(=O)=O)c1C#N.c13ccc4cc1.CC3(C)C |
5386 | Cn1nnnc1SCC(=O)N1CCc2ccccc2C1 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.Cn1nnnc15.C4C3=O.S45 |
5387 | CC(=O)Nc1ccc(NC(=O)c2scc3c2OCCO3)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18scc2c1OCCO2.c16ccc7cc1.CC4=O.C58=O.N46.N57 |
5388 | Nc1cc(=O)[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1 | [N][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Nc1cc(=O)[nH]c(=O)n13.c13ccc2cc1.O2C(F)(F)F |
5390 | CCC12CN(C(C)=O)CC(CC)(CN(C(C)=O)C1)C2=O | [C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Branch1][Ring1][C][C][Branch1][=N][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][S][C][Ring1][P][=O] | C125CN3CC6(CN4C1)C2=O.C3(C)=O.C4(C)=O.CC5.C6C |
5391 | COCC(C)NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][C][=Ring1][=N][C] | c17c(Cl)cccc1Cl.c16c7noc1C.C4C5C.C36=O.CO4.N35 |
5395 | COc1c(Cl)ccc(Cl)c1C(=O)NC(C)C | [C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c13c(Cl)ccc(Cl)c15.C25=O.C4(C)C.CO3.N24 |
5396 | CN(C(=O)c1nc2ncccn2n1)c1ccc(OC(F)(F)F)cc1 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c16nc2ncccn2n1.c15ccc4cc1.O4C(F)(F)F.CN35.C36=O |
5397 | CSc1nc2cc(C)nn2c(-c2ccco2)c1C#N | [C][S][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C][C][#N] | c13nc2cc(C)nn2c4c1C#N.c14ccco1.CS3 |
5398 | COCc1cc(OC(=O)N(C)C)nc2c1c(C)nn2C | [C][O][C][C][=C][C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][Ring1][N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | c17cc6nc2c1c(C)nn2C.C34=O.N4(C)C.CO5.C57.O36 |
5400 | O=C1CC(c2cc(F)ccc2F)c2cc3c(cc2N1)OCO3 | [O][=C][C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][O][C][O][Ring1][Branch2] | O=C1CC(c2cc(F)ccc2F)c2cc3c(cc2N1)OCO3 |
5401 | O=C1CC(c2ccccc2F)c2cc3c(cc2N1)CCC3 | [O][=C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][C][Ring1][Branch2] | O=C1CC(c2ccccc2F)c2cc3c(cc2N1)CCC3 |
5402 | CCOC(=O)Cn1nc(-c2cccs2)c(C#N)c1SC | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][Ring1][C][#N][=C][Ring1][N][S][C] | n15nc7c(C#N)c16.c17cccs1.C3(=O)C5.CC4.O34.S6C |
5403 | COc1cccc(C2CC(=O)Nc3cc4c(cc32)CCC4)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][O][C] | c15cccc(C2CC(=O)Nc3cc4c(cc32)CCC4)c16.CO5.O6C |
5404 | COc1cc2c(cc1OC)C(c1cccc(F)c1)CC(=O)N2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][C] | c13cc2c(cc14)C(c1cccc(F)c1)CC(=O)N2.CO3.O4C |
5405 | COc1cc2c(cc1OC)C(c1ccccc1F)CC(=O)N2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=Branch1][C][=O][N][Ring2][Ring1][C] | c13cc2c(cc14)C(c1ccccc1F)CC(=O)N2.CO3.O4C |
5406 | CCOc1cccc(C2CC(=O)Nc3cc4c(cc32)OCO4)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c16cccc(C2CC(=O)Nc3cc4c(cc32)OCO4)c1.CC5.O56 |
5407 | O=C1CC(c2ccccc2Br)c2cc3c(cc2N1)OCO3 | [O][=C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][N][Ring1][P][O][C][O][Ring1][Branch2] | O=C1CC(c2ccccc2Br)c2cc3c(cc2N1)OCO3 |
5408 | O=C1CC(c2cccs2)c2cc3c(cc2N1)OCO3 | [O][=C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][N][Ring1][#C][O][C][O][Ring1][Branch2] | O=C1CC(c2cccs2)c2cc3c(cc2N1)OCO3 |
5411 | COc1cc2c(cc1OC)C(c1cccc(OC)c1OC)CC(=O)N2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][#C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1] | c13cc2c(cc14)C(c1cccc5c16)CC(=O)N2.CO3.O4C.O5C.O6C |
5412 | CC(C)Oc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][O][Ring1][#Branch1] | c15ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3.CC4C.O45 |
5413 | Cc1onc(-c2ccccc2Cl)c1C(=O)NC(C)(C)C | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | Cc1onc6c15.c16ccccc1Cl.C4(C)(C)C.C35=O.N34 |
5414 | O=C(NCc1ccco1)Nc1ccc2snnc2c1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2snnc2c1.c17ccco1.O=C34.N35.C57.N46 |
5416 | CSc1nc(-c2cccnc2)nc(-c2ccccc2)c1C#N | [C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][#N] | c13nc4nc5c1C#N.c14cccnc1.c15ccccc1.CS3 |
5419 | Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1CCCO1 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | Cc1onc7c15.c17ccccc1Cl.C16CCCO1.C35=O.N34.C46 |
5421 | O=C1CC(c2cccc(F)c2)c2cc3c(cc2N1)OCO3 | [O][=C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][N][Ring1][P][O][C][O][Ring1][Branch2] | O=C1CC(c2cccc(F)c2)c2cc3c(cc2N1)OCO3 |
5422 | CCOC(=O)N1CCN(C(=O)Nc2ccc3snnc3c2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | c19ccc2snnc2c1.N15CCN6CC1.C45=O.C67=O.CC8.O48.N79 |
5423 | COC(=O)c1scc(S(=O)(=O)c2ccc(Cl)cc2)c1N | [C][O][C][=Branch1][C][=O][C][S][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#C][N] | c14scc(S(=O)(=O)c2ccc(Cl)cc2)c1N.C34=O.CO3 |
5424 | C=CCN(CC=C)C(=O)c1ccc2snnc2c1 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2snnc2c1.C=CC4.N345.C5C=C.C36=O |
5425 | CSc1nc(N)n2nc(-c3ccccc3)cc2n1 | [C][S][C][N][=C][Branch1][C][N][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][N][=Ring1][S] | c14nc(N)n2nc5cc2n1.c15ccccc1.CS4 |
5426 | O=C1CC(c2ccccc2C(F)(F)F)c2cc3c(cc2N1)OCO3 | [O][=C][C][C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][O][C][O][Ring1][Branch2] | O=C1CC(c2ccccc24)c2cc3c(cc2N1)OCO3.C4(F)(F)F |
5427 | CCOC(=O)Cn1nc(C)c(Br)c1C | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C] | n14nc(C)c(Br)c1C.C2(=O)C4.CC3.O23 |
5428 | CCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][O][Ring1][#Branch1] | c15ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3.CC4.O45 |
5429 | O=C(NCc1ccco1)c1ccc2snnc2c1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2snnc2c1.c16ccco1.O=C35.N34.C46 |
5430 | O=C(c1ccc2snnc2c1)N1CCN(c2ccccc2)CC1 | [O][=C][Branch1][=C][C][=C][C][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c15ccc2snnc2c1.N13CCN4CC1.c14ccccc1.O=C35 |
5431 | O=C(NCc1ccccc1)c1ccc2snnc2c1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2snnc2c1.c16ccccc1.O=C35.N34.C46 |
5432 | Cc1cccc(NC(=O)Cn2nnc(-c3ccccc3F)n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N][=C][Ring2][Ring1][=Branch1] | Cc1cccc5c1.c17ccccc1F.n16nnc7n1.C4(=O)C6.N45 |
5434 | O=C(NCc1ccc2c(c1)OCO2)Nc1ccc2snnc2c1 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=C][C][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c17ccc2c(c1)OCO2.c16ccc2snnc2c1.O=C34.N35.C57.N46 |
5435 | COCc1cc(C)nc2sc(C(=O)OC)c(-n3cccc3)c12 | [C][O][C][C][=C][C][Branch1][C][C][=N][C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][Ring2][Ring1][Ring1][=Ring1][=C] | c17cc(C)nc2sc6c8c12.n18cccc1.C46=O.CO5.C57.O4C |
5436 | CCOC(=O)c1sc2nc(C)cc(COC)c2c1-n1cccc1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring2][C][O][C][=C][Ring1][#Branch2][C][=Ring1][=N][N][C][=C][C][=C][Ring1][Branch1] | c16sc2nc(C)cc7c2c18.n18cccc1.C36=O.CC4.O34.C57.O5C |
5437 | Cc1nc(SCC(=O)Nc2ccccc2)c(C#N)c(C)c1C | [C][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][C] | Cc1nc6c(C#N)c(C)c1C.c15ccccc1.C4C3=O.S46.N35 |
5438 | COC(=O)c1sc2nc(C)cc(C)c2c1-n1cccc1 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][=C][C][=C][Ring1][Branch1] | c14sc2nc(C)cc(C)c2c15.n15cccc1.C34=O.CO3 |
5439 | CCSc1nc2ccccc2n1CC(=O)N1CCOCC1 | [C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c16nc2ccccc2n15.N13CCOCC1.C5C3=O.CC4.S46 |
5440 | C=C(C)c1cccc(C(C)(C)NC(=O)NCC2CCCO2)c1 | [C][=C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | C=C(C)c1cccc8c1.C17CCCO1.C58(C)C.C34=O.N35.N46.C67 |
5442 | CC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 | [C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][S] | CC1CCN3CC1.c15cccc(Cl)c1.C34=O.N45 |
5443 | CSc1nn2c(=O)c(C(C)(C)C)nnc2s1 | [C][S][C][=N][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][O][S][Ring1][=C] | c14nn2c(=O)c3nnc2s1.C3(C)(C)C.CS4 |
5445 | CC(=O)N(C)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc6cc1.c17ccc(Br)cc1.CC3=O.N35C.C47=O.N46 |
5446 | CCOC(=O)c1c(N)nn(C(C)=O)c1-c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][N][=N][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14c(N)nn(C(C)=O)c15.c15ccccc1.C24=O.CC3.O23 |
5447 | COc1ccc(OCC(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][C][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c16ccc7cc1.c18ccc9cc1.C5C3=O.N49C.C4(C)=O.CO6.O57.N38 |
5448 | Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4 | [C][C][O][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=Ring1][#Branch1][C][=C][Ring1][O][C][=Ring1][=C][C][C][C][C][Ring1][#Branch2] | Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4 |
5449 | COCc1cc(C)nc2sc(C(=O)N3CCCCC3)c(N)c12 | [C][O][C][C][=C][C][Branch1][C][C][=N][C][S][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][N][C][Ring2][Ring1][Ring1][=Ring1][=C] | c17cc(C)nc2sc6c(N)c12.N14CCCCC1.C46=O.CO5.C57 |
5450 | CSc1nc(N2CCCC2)nc(-c2ccco2)c1C#N | [C][S][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][S][C][#N] | c14nc3nc5c1C#N.N13CCCC1.c15ccco1.CS4 |
5451 | CC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(C)c3c2N)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][=C][Ring2][Ring1][Branch1] | c16sc2nc(C)cc(C)c2c1N.c17ccc5cc1.CC7=O.C46=O.N45 |
5452 | CSc1nc(N2CCOCC2)nc(-c2ccccc2)c1C#N | [C][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][#N] | c14nc3nc5c1C#N.N13CCOCC1.c15ccccc1.CS4 |
5453 | COC(=O)c1scc(S(=O)(=O)c2ccc(Cl)cc2)c1C | [C][O][C][=Branch1][C][=O][C][S][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#C][C] | c14scc(S(=O)(=O)c2ccc(Cl)cc2)c1C.C34=O.CO3 |
5454 | CSc1c(C#N)c(-c2ccc(Cl)cc2)nn1C | [C][S][C][=C][Branch1][Ring1][C][#N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][=C][C] | c13c(C#N)c4nn1C.c14ccc(Cl)cc1.CS3 |
5455 | CSc1c(C(N)=O)c(-c2ccc(Cl)cc2)nn1C | [C][S][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][#C][C] | c14c3c5nn1C.c15ccc(Cl)cc1.C3(N)=O.CS4 |
5456 | O=S(=O)(Cc1noc(-c2ccc(Cl)cc2)n1)c1ccccn1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][C][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=S(=O)(C3)c1ccccn1.c14ccc(Cl)cc1.c13noc4n1 |
5457 | CC(C)c1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17nc2ccccc2[nH]1.c18ccccc15.C4C3=O.CC8C.C6C7.O45.N36 |
5458 | Cc1nc(N2CCCC2)ncc1S(=O)(=O)c1ccc(Cl)cc1 | [C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nc3ncc1S(=O)(=O)c1ccc(Cl)cc1.N13CCCC1 |
5459 | COC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)cc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][P][Ring1][#Branch1] | c14c(C)n5c2ccc(O)cc12.c15ccccc1.C34=O.CO3 |
5460 | CC(=O)Nc1nc(-c2cccs2)nc2c1c(=O)oc1ccccc12 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | c14nc5nc2c1c(=O)oc1ccccc12.c15cccs1.CC3=O.N34 |
5462 | Cc1ccc(C(=O)CC2(O)C(=O)N(C(C)C)c3ccccc32)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | C4(=O)CC1(O)C(=O)N(C(C)C)c2ccccc21.Cc1ccc4c(C)c1 |
5464 | CC(=O)Nc1nc2nccc(-c3ccccc3)n2n1 | [C][C][=Branch1][C][=O][N][C][N][=C][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][N][=Ring1][#C] | c15nc2nccc6n2n1.c16ccccc1.CC4=O.N45 |
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