ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
43432 | O=C(CC1Sc2ccccc2N=C1O)Nc1ccc(Cl)cc1 | [O][=C][Branch1][P][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C15Sc2ccccc2N=C1O.c14ccc(Cl)cc1.O=C3C5.N34 |
43433 | COc1ccccc1NC(=O)Nc1nnc(C2CCCCC2)s1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | c15ccccc17.c16nnc8s1.C18CCCCC1.C34=O.CO5.N37.N46 |
43434 | Cc1cc(=O)oc2cc3c(cc12)C(C)CC(C)N3C | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][N][Ring1][#Branch2][C] | Cc1cc(=O)oc2cc3c(cc12)C(C)CC(C)N3C |
43435 | O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccco1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=N][N][=C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | c17ccccc1F.c15nnc8s1.c16ccco1.O=C36.N35.S48.C47 |
43436 | O=C(CSc1nc2ccccc2[nH]1)Nc1nc2c(s1)CCCC2 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c16nc2ccccc2[nH]1.c15nc2c(s1)CCCC2.O=C3C4.S46.N35 |
43437 | Cc1ccc2c(c1)C(c1ccccc1)=NC(O)C(O)=N2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][C][O][C][Branch1][C][O][=N][Ring1][S] | Cc1ccc2c(c1)C(c1ccccc1)=NC(O)C(O)=N2 |
43439 | O=C1CCCCC1C1(O)C(O)=Nc2ccc(Br)cc21 | [O][=C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][N] | O=C1CCCCC1C1(O)C(O)=Nc2ccc(Br)cc21 |
43440 | COc1ccc(C2CC(c3cccc(OC)c3)=Nc3ncnn32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][C][=N][C][=N][N][Ring1][Branch1][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c14ccc(C2CC(c3cccc5c3)=Nc3ncnn32)cc1.CO4.O5C |
43441 | CCOC(=O)c1noc(C(=O)c2ccc(Br)cc2)c1N | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring1][=C][N] | c15noc6c1N.c17ccc(Br)cc1.C35=O.C67=O.CC4.O34 |
43443 | Cc1cc(C)n2c(N)c(-c3ccc(F)cc3)nc2c1 | [C][C][C][=C][Branch1][C][C][N][C][Branch1][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][C][=Ring2][Ring1][C] | Cc1cc(C)n2c(N)c4nc2c1.c14ccc(F)cc1 |
43444 | CCOc1ccc(NC(=O)Nc2nnc(C)s2)cc1 | [C][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc8cc1.c17nnc(C)s1.C34=O.CC5.O56.N38.N47 |
43445 | O=C(CC1Sc2ccccc2N=C1O)Nc1ccc(F)cc1F | [O][=C][Branch1][P][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | C15Sc2ccccc2N=C1O.c14ccc(F)cc1F.O=C3C5.N34 |
43446 | CC1(C)NC(=O)N(CC(O)Cn2nnc3ccccc32)C1=O | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][Branch1][C][O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=O] | CC1(C)NC(=O)N5C1=O.n14nnc2ccccc21.C5C(O)C4 |
43447 | Cn1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2)n1 | [C][N][N][=N][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | c15ccc7cc1.Cn1nnc6n1.C3(=O)C4.C7(C)(C)C.N36.O45 |
43448 | CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)NC)c1 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Ring1][=N] | c15ccc2c(S3(=O)=O)c1.n14nnnc15.CC4.O2C.N3C |
43449 | Cn1c(=O)c2c(nc(NC(CO)(CO)CO)n2C)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][=C][Branch1][=N][N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O][N][Ring1][=N][C][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(nc4n2C)n(C)c1=O.C3(CO)(CO)CO.N34 |
43450 | COc1ccccc1C(=O)Nc1nnc(-c2ccco2)s1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2] | c14ccccc16.c15nnc7s1.c17ccco1.C36=O.CO4.N35 |
43452 | O=C(CSc1nnnn1-c1ccccc1)c1ccccc1O | [O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c13ccccc1O.c15nnnn14.c14ccccc1.O=C3C2.S25 |
43453 | COC(=O)COc1ccc(C(=O)Cc2ccccn2)c(O)c1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][S] | c15ccc6c(O)c1.c17ccccn1.C3(=O)C4.C6(=O)C7.CO3.O45 |
43454 | OC(C1COC2(CCCCC2)O1)C(O)C1COC2(CCCCC2)O1 | [O][C][Branch1][P][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2][C][Branch1][C][O][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2] | C13COC2(CCCCC2)O1.C14COC2(CCCCC2)O1.OC3C4O |
43455 | CC1(C)OCC(C(O)C2OC(C)(C)OC2CO)O1 | [C][C][Branch1][C][C][O][C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][C][O][O][Ring1][P] | C14OC(C)(C)OC15.CC1(C)OCC3O1.C34O.C5O |
43456 | CC1(C)OC2C(O)C(O)C3OC(C)(C)OC3C2O1 | [C][C][Branch1][C][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][C][Ring1][=N][O][Ring1][P] | CC1(C)OC2C(O)C(O)C3OC(C)(C)OC3C2O1 |
43457 | COc1cc2c(cc1OC)C1C3CC=CCC3C(=O)N1CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][Ring2][Ring1][C] | c14cc2c(cc15)C1C3CC=CCC3C(=O)N1CC2.CO4.O5C |
43458 | CC(=O)Oc1cccc2c1CCC1CC(OC(C)=O)CCC21 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C][Ring1][=C][Ring1][#Branch2] | c16cccc2c1CCC1CC5CCC21.CC3=O.C4(C)=O.O36.O45 |
43459 | CC12CCC3(CC1=CCC1C(=O)CCC(O)C12)OCCO3 | [C][C][C][C][C][Branch2][Ring1][#Branch1][C][C][Ring1][=Branch1][=C][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][Ring1][Branch2][Ring1][S][O][C][C][O][Ring1][P] | CC12CCC3(CC1=CCC1C(=O)CCC(O)C12)OCCO3 |
43460 | CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O | [C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O] | c13ncnc2c1ncn25.C15OC4C(O)C1O.CN3.C4O |
43461 | CC(=O)NC1C(Oc2ccccc2)OC(CO)C(O)C1O | [C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][S][O] | C16C4OC7C(O)C1O.c15ccccc1.CC3=O.N36.O45.C7O |
43464 | Cc1ccc2c(c1)C(O)(CC(=O)c1cc(C)c(C)cc1C)C(=O)N2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2] | Cc1ccc2c(c1)C(O)(CC3=O)C(=O)N2.c13cc(C)c(C)cc1C |
43466 | CN1C(=O)C(O)(CC(=O)c2ccccc2Cl)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccccc1Cl |
43467 | CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(C)c2ccccc21 | [C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | CC(C3=O)C1(O)C(=O)N(C)c2ccccc21.c13ccc(Cl)cc1 |
43468 | CCN1C(=O)C(O)(CC(=O)c2ccccc2Cl)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CCN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccccc1Cl |
43469 | C=CCN1C(=O)C(O)(C2CCc3ccccc3C2=O)c2ccccc21 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][S][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | C=CCN1C(=O)C(O)(C2CCc3ccccc3C2=O)c2ccccc21 |
43470 | CCN1C(=O)C(O)(CC(=O)c2ccccc2)c2cc(Cl)ccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1] | CCN1C(=O)C(O)(CC3=O)c2cc(Cl)ccc21.c13ccccc1 |
43471 | CCN1C(=O)C(O)(CC(=O)c2ccc(C)cc2)c2cc(Cl)ccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | CCN1C(=O)C(O)(CC3=O)c2cc(Cl)ccc21.c13ccc(C)cc1 |
43472 | C=CCN1C(=O)C(O)(CC(=O)c2ccccc2)c2cc(Cl)ccc21 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1] | C=CCN1C(=O)C(O)(CC3=O)c2cc(Cl)ccc21.c13ccccc1 |
43478 | C=C(C)CN1C(=O)C(O)(CC(=O)c2ccccc2)c2ccccc21 | [C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | C=C(C)CN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccccc1 |
43481 | CCc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(OC)cc32)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | C5(=O)CC1(O)C(=O)Nc2ccc4cc21.c16ccc5cc1.CC6.O4C |
43482 | COc1ccc2c(c1)C(O)(CC(=O)c1ccc(C)cc1C)C(=O)N2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1] | c13ccc2c(c1)C(O)(CC4=O)C(=O)N2.c14ccc(C)cc1C.CO3 |
43485 | COc1ccc2c(c1)C(O)(CC(=O)c1ccccc1O)C(=O)N2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring2][Ring1][C] | c13ccc2c(c1)C(O)(CC4=O)C(=O)N2.c14ccccc1O.CO3 |
43487 | O=C(Cn1nnc2sc(-c3ccccc3)cc2c1=O)N1CCCC1 | [O][=C][Branch2][Ring1][#Branch2][C][N][N][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][Ring1][#C][=O][N][C][C][C][C][Ring1][Branch1] | n15nnc2sc6cc2c1=O.c16ccccc1.N14CCCC1.O=C4C5 |
43488 | CC(C)(C)C1CCc2c(sc3nnn(CC(N)=O)c(=O)c23)C1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=C][Branch2][Ring1][#Branch1][S][C][N][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][O][C][Ring2][Ring1][C] | C15CCc2c(sc3nnn4c(=O)c23)C1.CC5(C)C.C4C(N)=O |
43490 | CC(=O)N1CC23C=CC(CC2CC12CCCCCC2)O3 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][P][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][C][C][C][C][C][Ring1][#Branch1][O][Ring1][#C] | N14CC23C=CC(CC2CC12CCCCCC2)O3.CC4=O |
43491 | Cc1nnc(NC(=O)Nc2ccc(F)cc2)s1 | [C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][S] | c16ccc(F)cc1.Cc1nnc5s1.C34=O.N35.N46 |
43492 | CC1(C)c2cc(Br)ccc2N2CCC(O)=NC21C | [C][C][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][=N][C][Ring1][#Branch1][Ring1][S][C] | CC1(C)c2cc(Br)ccc2N2CCC(O)=NC21C |
43493 | COc1ccc(C(=O)Cc2ccc3c(c2)OCCCO3)c(O)c1C | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][C] | c16ccc2c(c1)OCCCO2.c14ccc5c(O)c1C.C5(=O)C6.CO4 |
43494 | Cc1nc(C2CC2)ncc1-c1nsc(Nc2ccccc2)n1 | [C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][=N][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N] | Cc1nc5ncc16.c16nsc3n1.c14ccccc1.C15CC1.N34 |
43495 | N#Cc1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12 | [N][#C][C][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=Ring1][P][Ring1][=C] | N#Cc1cnn2c3cc4nc12.C3(F)(F)F.C4(F)(F)F |
43499 | CCC(=O)Nc1cc(OC)c(NC(=O)C2CC2)cc1OC | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][O][C] | c17cc5c8cc16.CCC3=O.C49=O.C19CC1.N37.O5C.N48.O6C |
43500 | CCCC(=O)Nc1cc(OC)c(NC(=O)c2cccnc2)cc1OC | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P][O][C] | c17cc5c8cc16.c19cccnc1.CCCC3=O.C49=O.N37.O5C.N48.O6C |
43501 | CN(C)S(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | S5(=O)(=O)c1ccc6cc1.N14CCc2ccccc2C1.CN5C.C46=O |
43502 | CC(C)CNS(=O)(=O)c1ccc(C(=O)NC2CCCC2)cc1 | [C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | S5(=O)(=O)c1ccc7cc1.C16CCCC1.CC(C)C4.C37=O.N45.N36 |
43503 | CC(C)CNS(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1 | [C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C] | S6(=O)(=O)c1ccc7cc1.c18ccco1.CC(C)C4.C37=O.N46.N35.C58 |
43504 | COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S] | c16ccc(S5(=O)=O)cc1.c17ccco1.C36=O.CO3.N45.C47 |
43507 | CC(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c14ccc(S3(=O)=O)cc1.N13CCCC(C)C1.CC4=O |
43508 | COC(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc(S4(=O)=O)cc1.N14CCCC(C)C1.C35=O.CO3 |
43509 | CC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc(S4(=O)=O)cc1.N14CCCc2ccccc21.CC5=O |
43510 | CC1CCc2c(c(SCC(N)=O)nc3ccccc23)C1 | [C][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | CC1CCc2c(c5nc3ccccc23)C1.C4C(N)=O.S45 |
43511 | NC(=O)c1ccccc1NC(=O)C1C2CC3CC(C2)CC1C3 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1] | C16C2CC3CC(C2)CC1C3.c17ccccc15.NC7=O.C46=O.N45 |
43512 | CSc1nnc2n(CC(=O)N(C(C)C)C(C)C)c3ccccc3n12 | [C][S][C][=N][N][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | c18nnc2n7c3ccccc3n12.C7C4=O.N456.C5(C)C.C6(C)C.CS8 |
43513 | Cn1c(SCC(N)=O)nnc1-c1ccc2c(c1)OCO2 | [C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.Cn1c4nnc15.C3C(N)=O.S34 |
43514 | Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cnccn1 | [C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][=C][N][=C][C][=N][Ring1][=Branch1] | Cn1c5nnc16.N13CCOCC1.c16cnccn1.C4C3=O.S45 |
43516 | CC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)NC(C)(C)C | [C][C][Branch2][Ring1][#Branch1][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c16nnc2c(n1)[nH]c1ccccc12.CC5C3=O.C4(C)(C)C.S56.N34 |
43517 | O=C(c1ccc(-n2cnnn2)cc1)N1CCCCCC1 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C][C][C][Ring1][#Branch1] | c14ccc5cc1.N13CCCCCC1.n15cnnn1.O=C34 |
43518 | O=C(NCc1ccc2c(c1)OCO2)c1ccc(-n2cnnn2)cc1 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc2c(c1)OCO2.c15ccc7cc1.n17cnnn1.O=C35.N34.C46 |
43519 | O=C(NCCc1ccccc1)c1ccc(-n2cnnn2)cc1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc7cc1.c16ccccc1.n17cnnn1.O=C35.C4C6.N34 |
43520 | O=C(NC1CCCC1)c1ccc(-n2cnnn2)cc1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.C14CCCC1.n16cnnn1.O=C35.N34 |
43521 | CCCc1cc(NC2CCCCC2)n2ncnc2n1 | [C][C][C][C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][S] | c15cc3n2ncnc2n1.C14CCCCC1.CCC5.N34 |
43522 | COc1ccccc1N1CCN(c2c(C)c(C)nc3ncnn23)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][=C][Branch1][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][O][Ring1][Branch1][C][C][Ring1][P] | c15c(C)c(C)nc2ncnn12.c14ccccc16.N16CCN5CC1.CO4 |
43523 | c1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c15c2c(nc3ncnn13)CCC2.c1ccc6cc1.N56 |
43524 | CCc1c(C)nc2ncnn2c1NCc1ccccc1 | [C][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c(C)nc2ncnn2c14.c16ccccc1.CC5.N34.C36 |
43525 | c1ccc(CCNc2c3c(nc4ncnn24)CCC3)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16c2c(nc3ncnn13)CCC2.c1ccc7cc1.C7C5.N56 |
43526 | Cc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c15c2c(nc3ncnn13)CCC2.Cc1ccc6cc1.N56 |
43527 | Cc1ccccc1Nc1c2c(nc3ncnn13)CCC2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O] | c14c2c(nc3ncnn13)CCC2.Cc1ccccc15.N45 |
43528 | Cc1cccc(Nc2c3c(nc4ncnn24)CCC3)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring1] | c15c2c(nc3ncnn13)CCC2.Cc1cccc6c1.N56 |
43530 | O=C(c1cccs1)N1CCC(c2nc3ccccc3s2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] | c16nc2ccccc2s1.N14CCC6CC1.c15cccs1.O=C45 |
43532 | CS(=O)(=O)N1CCC(c2nc3ccccc3o2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2o1.N14CCC5CC1.CS4(=O)=O |
43534 | O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C] | c16nc2ccccc2[nH]1.N14CCC6CC1.c15ccccc1.O=C4C5 |
43535 | Cc1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | c17nc2ccccc2s1.Cc1cccc6c1.N15CCC7CC1.C56=O |
43536 | O=C(c1cccc(F)c1)N1CCC(c2nc3ccccc3s2)CC1 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] | c16nc2ccccc2s1.c15cccc(F)c1.N14CCC6CC1.O=C45 |
43537 | COc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c16c2c(nc3ncnn13)CCC2.c15ccc7cc1.CO5.N67 |
43538 | COc1cccc(Nc2c3c(nc4ncnn24)CCC3)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring1] | c16c2c(nc3ncnn13)CCC2.c15cccc7c1.CO5.N67 |
43539 | CCOc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c17c2c(nc3ncnn13)CCC2.c16ccc8cc1.CC5.O56.N78 |
43540 | COc1ccc(C)cc1Nc1c2c(nc3ncnn13)CCC2 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O] | c15c2c(nc3ncnn13)CCC2.c14ccc(C)cc16.CO4.N56 |
43541 | COc1ccc(Nc2c3c(nc4ncnn24)CCC3)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c17c2c(nc3ncnn13)CCC2.c15ccc8c6c1.CO5.N78.O6C |
43542 | CCc1c(C)nc2ncnn2c1NCCc1ccc(OC)c(OC)c1 | [C][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c17c(C)nc2ncnn2c16.c18ccc3c4c1.C5C8.CC7.N56.O3C.O4C |
43543 | CCc1c(C)nc2ncnn2c1Nc1ccc2c(c1)OCO2 | [C][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15c(C)nc2ncnn2c13.c14ccc2c(c1)OCO2.CC5.N34 |
43544 | c1ccc(-c2cc(NCc3ccc4c(c3)OCO4)n3ncnc3n2)cc1 | [C][=C][C][=C][Branch2][Ring2][Ring1][C][C][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | c18cc6n2ncnc2n1.c17ccc2c(c1)OCO2.c1ccc8cc1.N56.C57 |
43545 | Cc1nc2ncnn2c(Nc2ccc3c(c2)OCCO3)c1C | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C] | Cc1nc2ncnn2c4c1C.c15ccc2c(c1)OCCO2.N45 |
43546 | Clc1ccccc1Nc1c2c(nc3ncnn13)CCC2 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O] | c14c2c(nc3ncnn13)CCC2.Clc1ccccc15.N45 |
43547 | CCc1c(C)nc2ncnn2c1NCc1ccco1 | [C][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16c(C)nc2ncnn2c14.c15ccco1.CC6.N34.C35 |
43548 | O=C(c1cccnc1)N1CCC(c2nc3ccccc3[nH]2)CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C] | c16nc2ccccc2[nH]1.N14CCC6CC1.c15cccnc1.O=C45 |
43549 | CCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2[nH]1.N14CCC5CC1.CCC4=O |
43550 | COCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C] | c16nc2ccccc2[nH]1.N14CCC6CC1.C5C4=O.CO5 |
43551 | COC(=O)CSc1nnc2c3ccccc3nc(C(C)C)n12 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][S][Ring1][=N] | c17nnc2c3ccccc3nc6n12.C4(=O)C5.C6(C)C.CO4.S57 |
43552 | CC(C)c1nc2ccccc2c2nnc(SCC(N)=O)n12 | [C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][Ring2][Ring1][C][Ring1][#Branch2] | c14nc2ccccc2c2nnc5n12.C3C(N)=O.CC4C.S35 |
43553 | CC(C)c1nc2ccccc2c2nnc(SCC(=O)N(C)C)n12 | [C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][N][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Ring2][Ring1][Ring2][Ring1][N] | c15nc2ccccc2c2nnc6n12.C4C3=O.CC5C.N3(C)C.S46 |
43558 | O=C(Cn1nnc2ccccc2c1=O)N1CCCC1 | [O][=C][Branch1][P][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][C][Ring1][Branch1] | n14nnc2ccccc2c1=O.N13CCCC1.O=C3C4 |
43559 | O=C(Cn1nnc2ccccc2c1=O)Nc1ccc(F)cc1 | [O][=C][Branch1][P][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n15nnc2ccccc2c1=O.c14ccc(F)cc1.O=C3C5.N34 |
43561 | Cc1sc(NC(=O)Cn2nnc3ccccc3c2=O)c(C#N)c1C | [C][C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Branch1][Ring1][C][#N][C][=Ring2][Ring1][=Branch1][C] | n16nnc2ccccc2c1=O.Cc1sc5c(C#N)c1C.C4(=O)C6.N45 |
43562 | CN(C(=O)Cn1nnc2ccccc2c1=O)C1CCCCC1 | [C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][C][C][C][C][Ring1][=Branch1] | n15nnc2ccccc2c1=O.C14CCCCC1.C3(=O)C5.CN34 |
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