ID large_stringlengths 7 13 | SMILES large_stringlengths 4 2.4k | SELFIES stringlengths 12 8.18k | SAFE stringlengths 7 3.05k |
|---|---|---|---|
CHEMBL153534 | Cc1cc(-c2csc(N=C(N)N)n2)cn1C | [C][C][=C][C][Branch1][S][C][=C][S][C][Branch1][#Branch1][N][=C][Branch1][C][N][N][=N][Ring1][=Branch2][=C][N][Ring1][=C][C] | c13csc(N=C(N)N)n1.Cc1cc3cn1C |
CHEMBL440060 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](... | [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][S][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1... | C%38(CCCN=C(N)N)C9=O.C%41(CCCN=C(N)N)C%12=O.C%49(CCCN=C(N)N)C(N)=O.C%34(CCC(N)=O)C6=O.C%39(CCC(N)=O)C%10=O.C%43(CCC(N)=O)C%15=O.CCC(C)C%22C%35=O.C2(=O)C%23CC(C)C.C%30(CC(N)=O)C%57=O.C%36(CC(C)C)C7=O.C%37(CC(C)C)C8=O.C%40(CC(C)C)C%11=O.C%44(CC(C)C)C%16=O.C%13(=O)C%25C(C)O.C%24(=O)C(N)CC%50.C%29(C%53)C%56=O.N1%17CCCC1%51... |
CHEMBL440245 | CCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](N)Cc2ccccc2)C(C)C)CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C... | [C][C][C][C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch2][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2]... | C1%48NC(=O)C%45CCC(=O)NCCCCC%46NC(=O)C(C)NC(=O)C%49NC(=O)C(C)NC1=O.C%36(=O)C%23CCCN=C(N)N.C%38(CCCN=C(N)N)C%13=O.C%44(C(=O)C(N)=O)C(C)CC.C%25(=O)C%22CCC(=O)O.C%28(CCC(N)=O)C4=O.C%31(CCC(N)=O)C7=O.C%32(CCC(N)=O)C8=O.C%39(CCCCN)C%15=O.C%42(CCC(=O)O)C%18=O.C3(=O)C%20CC(C)C.C%47(=O)C%24CC(C)C.C%53(=O)C%26CC(C)C.C%29(CC(C)C... |
CHEMBL440249 | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC... | [C][C][Branch1][C][C][C][C@@H1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch2][Branch1][Ring2][C][=C][C][=C][Branch2][Ring2][Branch2][O... | C15NC(=O)CNC(=O)C%18NC(=O)C6NC(=O)C%19NC(=O)C9NC(=O)C%10NC(=O)C%11NC(=O)C%20NC(=O)C%21NC(=O)C%12NC(=O)C%13NC(=O)C%22NC(=O)C%14C%30OC(=O)C%23NC(=O)C(C)NC1=O.C1%24OC7C(O)C(O)C1%26.C1%25OC8C(O)C(O)C1O.c1%17cccc2ccccc12.C4(=O)C%29CC(N)=O.c1%23ccc(O)c(Cl)c1.c1%18ccc(O)cc1.c1%19ccc%27cc1.c1%20ccc(O)cc1.c1%21ccc(O)cc1.c1%22cc... |
CHEMBL405398 | Brc1cccc(Nc2ncnc3ccncc23)c1NCCN1CCOCC1 | [Br][C][=C][C][=C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=N][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c16ncnc2ccncc12.Brc1cccc7c18.N15CCOCC1.C4C5.N67.N48 |
CHEMBL503634 | COc1c(O)cc(O)c(C(=N)Cc2ccc(O)cc2)c1O | [C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][P][C][=Branch1][C][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][O] | c13c(O)cc(O)c(C(=N)C4)c1O.c14ccc(O)cc1.CO3 |
CHEMBL503643 | CCOC(=O)c1cc2cc(C(=O)O)ccc2[nH]1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N] | c15cc2cc6ccc2[nH]1.C35=O.C6(=O)O.CC4.O34 |
CHEMBL503865 | CC(=O)O[C@@H]1[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@H]1OC(C)=O | [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][/C][Branch1][C][C][=C][\C@@H1][O][C][=Branch1][C][=O][C@][Branch1][C][C][O][C@][Ring1][Branch2][Ring1][Ring2][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C][=C][C@][Rin... | C18C9C(C)=CC2OC(=O)C3(C)OC23C%10C2C(C)(O)C(O)C=CC2(C)C1%11.CC4=O.C5(C)=O.C6(C)=O.C7(C)=O.O48.O59.O6%10.O7%11 |
CHEMBL503870 | C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1ccco1)Cc1ccco1 | [C][C@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C]... | C%12(C)C(=O)NN(CC(N)=O)C(=O)C=3.c16ccccc1.CC%11C8=O.c14ccco1.c15ccco1.C=3C9=O.C27=O.N9%13%14.N7%11.O2%10.C%106.N8%12.C%134.C%145 |
CHEMBL503873 | CO[C@H]1C[C@H](COC[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(C)[C@]5(O)CC[C@@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1COC[C@H]1C[C@H](OC)[C@H](COC[C@H]2C[C@@H](OC)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](C)O2)[C@@H](C)O1 | [C][O][C@H1][C][C@H1][Branch2][#Branch1][=Branch2][C][O][C][C@H1][C@@H1][Branch1][Ring1][O][C][C][C@H1][Branch2][=Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Branch1][Branch1][=C][C][C@][Branch1][C][O][C@@H1][Ring1][Branch2][C][C@@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C... | C19CCC2(C)C(=CCC3(O)C2CC%10C2(C)C%14(O)CCC32O)C1.C1%30OC%20C(O)C(O)C1O.C17CC%16OC(C)C1%22.C1%21C8CC%29OC1C.C1%18CC%11C%23C(C)O1.C1%19CC%12C%13C(C)O1.C=%15c1ccccc1.C6(=O)C=%15.C%14(C)=O.CO7.C%17%16.O%17%24.C%24%21.O8C.O%299.O6%10.C%25%22.O%25%26.C%26%18.O%11C.C%27%23.O%27%28.C%28%19.O%12C.O%30%13.C%20O |
CHEMBL504077 | COc1ccc2c(c1OC)C(CC1(C)C=Cc3c(c4cccc(OC)c4n(C)c3=O)O1)N(C)c1c-2ccc2cc3c(cc12)OCO3 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][Branch2][Ring2][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][Branch1][C][C][C][Ring1][=N][=O][O][Ring2][Ring1][Ring1][N][Branch1][C][C][C][=C][Ring2][Ring1][=C]... | c15ccc2c(c16)C(C8)N(C)c1c-2ccc2cc3c(cc12)OCO3.C18(C)C=Cc2c(c3cccc7c3n(C)c2=O)O1.CO5.O6C.O7C |
CHEMBL501567 | CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O | [C][C][Branch1][C][C][C][C@H1][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1... | c1%12c[nH]c2ccccc12.CC(C)CC%21C%17=O.C6(CC(C)C)C%18=O.C3(=O)C4C%11.C%14(=O)C5C%12.C19CCCN1%16.C%16(=O)C(N)CS.N1%18CCCC1%10.C7(C%13)C%20=O.c1%13ccccc1.C8(CS)C(=O)O.c1%11cnc[nH]1.C%159=O.C%19%10=O.N3%21.N%144.N%155.N%176.N%197.N%208 |
CHEMBL501665 | CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 | [C][C][Branch1][C][C][=C][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Branch1][#C][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branc... | C=%18C1CC(C)(O)C2C3CCC4C5(C)CCC%15C(C)(C)C5CCC4(C)C34COC2(C4)O1.C1%13OC9C(O)C(O)C1O.C1%12OCC(O)C%16C1%17.C1%14OC%10C(O)C1O.C8(=O)CC(=O)O.CC=%18C.O%12%15.O%13%16.C9O.O%14%17.C%11%10.O8%11 |
CHEMBL501667 | CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c1C(=O)O)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-] | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=C][N+1][=Branch1][Ring2][=C][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][... | n15c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c14)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.C4(=O)O.CC5.[Br-].[Br-] |
CHEMBL501671 | COc1cccc(CNC2(CCC(C)(C)C)C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)c3ccccc32)c1 | [C][O][C][=C][C][=C][C][Branch2][=Branch1][=Branch1][C][N][C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][S][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][N][Ring1][P][=C][Branch1][... | C17(CCC(C)(C)C)C(=O)C(C2=NS(=O)(=O)c3cc9ccc3N2)=C(O)c2ccccc21.c15cccc%10c1.S8(C)(=O)=O.CO5.C6%10.N67.N89 |
CHEMBL501672 | CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](C)[C@@H](OC(=O)C(C)CC)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)C(C)CC | [C][C][C][C][C][C@H1][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring1][=C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@H1][Ring1][#C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][Ring2][N][O][C@H1][C@H1][Branch2]... | C1%11CCCCCCCCCC(=O)OC2C8C(C)OC(OC3C(OC%12C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2%10.C17OC(C)C9C(O)C1O.C5(=O)C(C)CC.C6(=O)C(C)CC.CCCCC%11.O78.O59.C%12O.O6%10 |
CHEMBL403325 | C[C@H]1CN(CCC(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 | [C][C@H1][C][N][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@][Ring2][Ring1][#Branch1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | CC1CN4CCC17C.C5(CC6)C(=O)O.c17cccc(O)c1.c16ccccc1.C4CC3=O.N35 |
CHEMBL155287 | O=C(NO)c1ccc(I)cc1 | [O][=C][Branch1][Ring1][N][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1] | c12ccc(I)cc1.O=C2NO |
CHEMBL265174 | C=CCc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1 | [C][=C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | C128CC3CC(CC(C3)C1)C2.c19ccc6c7c1.C=CC9.C58=O.O56.O7C |
CHEMBL264472 | Cc1cccc(N2CCN(CCCON3C(=O)c4ccccc4C3=O)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][C][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O] | O5N1C(=O)c2ccccc2C1=O.Cc1cccc7c1.N17CCN6CC1.C6CC5 |
CHEMBL405225 | N=c1sc2ccccc2n1CCN1CCC(c2ccc(F)cc2)CC1 | [N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N=c1sc2ccccc2n14.N13CCC5CC1.c15ccc(F)cc1.C4C3 |
CHEMBL409812 | CCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C][C][=C][Ring1][P] | CCCCCCCCCCCCCC2=O.C5(C(=O)O)C(C)CC.c17ccc6cc1.C36=O.N24.C47.N35 |
CHEMBL499520 | O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 | [O][=C][Branch1][N][N][C][=N][C][=C][Branch1][C][F][S][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | c16ccc(S(=O)(=O)C2CC2)cc1.O=C3C6C5.c14ncc(F)s1.C15CCOCC1.N34 |
CHEMBL1082532 | Oc1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)c(O)c2O)cc1 | [O][C][=C][C][=C][Branch2][Ring1][S][/N][=C][Branch1][=N][/C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][=Branch2] | Oc1ccc(N=C(C3)c2ccc(O)c(O)c2O)cc1.c13ccc(Cl)cc1 |
CHEMBL441562 | CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C... | [C][C][C][C][C@H1][Branch2][#Branch2][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][#C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][C][=Branch1][C][=O][C][C][... | C1%51CCCCNC(=O)CCC%50C(=O)NC%52C(=O)NC%53C(=O)N1.C%29(CCCN=C(N)N)C%60=O.C%42(CCCN=C(N)N)C%16=O.C3(=O)C%23CCC(=O)O.C%31(CCC(=O)O)C5=O.C%32(CCC(N)=O)C6=O.C%35(CCC(N)=O)C9=O.C%37(CCC(N)=O)C%10=O.C%43(CCCCN)C%17=O.C%46(CCC(=O)O)C%20=O.CCCCC%22C%58=O.C%14(=O)C%24CC(C)C.C%33(CC(C)C)C7=O.C%41(CC(N)=O)C%15=O.C%44(CC(C)C)C%18=O... |
CHEMBL441569 | COC1=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC(=O)[C@]3(O)[C@H](C)[C@H](CCC(C)C)O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)cc4)[C@H]3OC(C)=O)[C@@H]2C1 | [C][O][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch2][=Branch1][S][C][C][=Branch1][C][=O][C@][Ring1][#Branch1][Branch1][C][O][C@H1][Branch1][C][C][C@H1][Branch1][Branch2][C][C][C][Branch1][C][C][C][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Bran... | COC1=C2CC(O)CCC2(C)C2CCC3(C)C(CC(=O)C37O)C2C1.C7(C)C9CCC(C)C.C1%10OCC(O)C%12C1%14.C1%11OCC(O)C(O)C1%13.c16ccc%15cc1.C56=O.C8(C)=O.O9%10.O%11%12.O5%13.O%15C.O8%14 |
CHEMBL501674 | CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2[C@@H]3O[C@@H]3/C=C/C(=O)[C@H](C)CC[C@H](O[C@@H]3O[C@H](C)C[C@H](O)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)[C@@H]1OC | [C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@@H1][Branch2][Branch1][Branch2][O][C][C@H1][C@@H1][O][C@@H1][Ring1][Ring1][/C][=C][/C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C@H1][Branch1][P][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][C][/C][... | C1%10C(C)OC(=O)C=CC(C)C8CCC(C)C(=O)C=CC2OC21.C17C9C5OC(C)C1O.C16OC(C)CC(O)C1O.CO7.O45.C4%10.O68.O9C |
CHEMBL501943 | COc1cc(C(O)C(COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O | [C][O][C][=C][C][Branch2][=Branch1][Ring2][C][Branch1][C][O][C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring1][=Branch1][/C][=C][/C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][... | c1%14c%15cc(C=6)cc1%16.c1%13cc8ccc1O.C=5c1ccc(O)cc1.C=7c1ccc(O)cc1.C8(O)C%11C%10.C4(=O)C=5.C9(=O)C=7.C=6C%12.CO%13.O4%10.O%11%14.O%15C.O9%12.O%16C |
CHEMBL501944 | COc1cc(O)c(-c2cc(-c3cc(-c4c(O)cc(O)c5c4C[C@@H](C)N[C@@H]5C)c4cc(C)cc(OC)c4c3O)c(O)c3c(OC)cc(C)cc23)c2c1C(C)=N[C@H](C)C2 | [C][O][C][=C][C][Branch1][C][O][=C][Branch2][=Branch1][#C][C][=C][C][Branch2][Branch1][Ring1][C][=C][C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][C@@H1][Branch1][C][C][N][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Ring1][=Br... | c16cc(O)c9c2c1C(C)=NC(C)C2.c19cc%10c(O)c2c8cc(C)cc12.c1%10cc%11c2cc(C)cc7c2c1O.c1%11c(O)cc(O)c2c1CC(C)NC2C.CO6.O7C.O8C |
CHEMBL501918 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3C[C@H](O)CC4=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(C[C@H](O)[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]5[C@]43C)OC[C@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O | [C][C@@H1][O][C@@H1][Branch2][#Branch1][N][O][C@H1][C@H1][Branch2][Branch1][N][O][C@@H1][C][C@H1][Branch1][C][O][C][C][=C][C][C@H1][C@@H1][C][C@@H1][O][C@][Branch1][=C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][O][Ring1][Branch2][C@@H1][Branch1][C][C][C@@H1][Ring1][=N][C@@][Ring1][S][Branch1][C][C][C][C][C@@H1][... | C1%13CC(O)CC2=CCC3C4CC5OC6(CC(O)C(C)CO6)C(C)C5C4(C)CCC3C21C.CC1OC9C(O)C(O)C1O.C1%12C%10OCC(O)C1%14.C1%11OCC(O)C(O)C1O.O9%12.O%10%13.O%11%14 |
CHEMBL501922 | COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@]3(C)[C@@H](CC(=O)O[C@H]3c3ccoc3)[C@]13O[C@H]23 | [C][O][C][=Branch1][C][=O][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][C][=Branch1][C][=O][C@][Ring1][=N][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C@@H1][Branch1][P][C][C][=Branch1][C][=O][O][C@H1][Ring1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C@][Ring1][P][... | C17C(C)(C)C6C2C(=O)C1(C)C1CCC3(C)C8OC(=O)CC3C13OC23.c18ccoc1.C4(=O)C7.C5(C)=O.CO4.O56 |
CHEMBL501923 | CC(C)=CCC/C(C)=C/Cc1c2c(c3oc4c(c(=O)c3c1O)CC1c3c(c(O)cc(O)c3-4)OC1(C)C)C=CC(C)(C)O2 | [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][C][=Branch2][Ring2][=C][=C][O][C][=C][Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][O][C][C][C][=C][Branch1][#C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][P][O][C][Ring1][O][Branch1][C][C][C][C][=C][C][Branch1... | c17c2c(c3oc4c(c(=O)c3c1O)CC1c3c(c(O)cc(O)c3-4)OC1(C)C)C=CC(C)(C)O2.C=5CCC=6C.CC=5C.C=6C7 |
CHEMBL500195 | CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C]... | c14ccc(O)cc1.C2(=O)C9C%12.c1%12ccccc1.C5(=O)C%10C3.c13ccccc1.C1%11CCCN17.C7(=O)C(N)C4.CC8(C)C.C6%11=O.O28.N59.N6%10 |
CHEMBL500202 | COc1ccccc1OCCN1CCN(c2ccc(=O)n(Cn3nc(N4CCN(CCOc5ccccc5OC)CC4)ccc3=O)n2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][N][Branch2][Branch1][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring2][=Branch1][C][N][N][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][P][C][=C][C][Ring2][Ring1][#Branch1][=O... | c1%17ccc(=O)n8n1.n19nc7ccc1=O.c1%11ccccc1%12.N1%15CCN%17CC1.N17CCN%16CC1.c1%13ccccc1%14.C6C%15.C%16C%10.CO%11.O6%12.C89.O%10%13.O%14C |
CHEMBL500702 | C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O | [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch... | C6(CCCCN)C%21=O.C%14(CCCCN)C%25=O.C%15(CCCCN)C%26=O.C4(CCC5)C%20=O.C7(CCC8)C%22=O.C9(CCC%10)C%23=O.C%11(CCC%12)C%24=O.C%16(CCC%17)C3=O.CC(O)C(N)C2=O.N12CCCC1%19.N5C(=N)N.N8C(=N)N.N%10C(=N)N.N%12C(=N)N.N%17C(=N)N.C%18C(N)=O.C%13%19=O.N%134.N%206.N%217.N%229.N%23%11.N%24%14.N%25%15.N%26%16.N3%18 |
CHEMBL500704 | CCCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | [C][C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C... | CCCCCCC(N)C3=O.c14c[nH]c2ccccc12.c1%13ccc(O)cc1.C9(C%13)C6=O.N16CCCC1%12.C%10(C4)C8=O.C%11(C5)C(N)=O.c15ccccc1.C7%12=O.N39.N7%10.N8%11 |
CHEMBL500709 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O | [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C... | CCC(C)C%11C8=O.C%14(CCC3)C%10=O.C4(CC(C)C)C(=O)O.c15ccc(O)cc1.C2(=O)C%12C5.C7(=O)C(N)C6.c16ccccc1.C%13C9=O.N3C(=N)N.N2%11.N7%12.N8%13.N9%14.N%104 |
CHEMBL501093 | CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(N)=O | [C][C][Branch1][C][C][C][C@H1][Branch2][O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=B... | C%13(=O)C7CCCCN.C%20(=O)C8CCCCN.CC(C)CC4C(N)=O.C2(=O)C5CCC6.C%21(=O)C9CCC%10.C%22(=O)C%11CCC%12.C%23(=O)C%14CCC%15.C%25(=O)C%17CCC%18.C3(=O)C(N)C(C)O.C1%19CCCN13.C%24(=O)C%16C.N6C(=N)N.N%10C(=N)N.N%12C(=N)N.N%15C(=N)N.N%18C(=N)N.C%26%19=O.N24.N%135.N%207.N%218.N%229.N%23%11.N%24%14.N%25%16.N%26%17 |
CHEMBL501094 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccsc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O | [C][C][Branch1][C][C][C][C@@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][N][Branch1][C][C][C][=Branch1][C][=O][C]... | CC(C)CC6C2=O.C3(=O)C%16C(C)(C)S.C5(=O)C(N)CCC%18.c1%20ccc(O)cc1.C%30(=O)C%15C(C)O.C7(C%20)C%13=O.N1%13CCCC1%19.C8(CS)C(=O)O.C%27(=O)C%11C%21.c1%21ccccc1.C%28(=O)C%12C%22.C4(=O)C%17C%23.c1%23ccccc1.c1%22ccsc1.C%25(=O)C9.C%26(=O)C%10.C%29(=O)C%14.N%18C(=N)N.C%24%19=O.N%256C.N%269C.N27.N%248.N%27%10.N%28%11.N%29%12.N%30%1... |
CHEMBL501101 | O=S(=O)(CCO)c1no[n+]([O-])c1-c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][Ring2][C][C][O][C][=N][O][N+1][Branch1][C][O-1][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(CCO)c1no[n+]([O-])c12.c12ccccc1 |
CHEMBL501238 | CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)NNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21 | [C][N][C][=Branch1][C][=O][C@H1][Branch2][#Branch1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][=Branch1][Ring2][O][C][C][N][C][=Branch1][C][=O][C][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@][Branch1][C][O][C@H1][C][C][=C][C][Branch1][C][O][=C][... | C1%13CCC2(O)C3Cc4cc(O)cc5c4C2(CCN3C)C1O5.CN1C(=O)C%12N=C(c2ccccc2)c2ccccc21.C%19C(=O)NNC(=O)C%20.c1%11cccc9c1.C%15(=O)C%18.C%21C%16=O.C8%14=O.C%17C%10.N8%12.N%14%11.O%179.N%15%10.O%18%19.O%20%21.N%16%13 |
CHEMBL501493 | C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | [C][=C][C][C][C@@][Branch1][Branch1][O][C][Ring1][=Branch1][O][C@H1][C][C@H1][C@@H1][C][C][C@@H1][C][C@@H1][Branch2][Ring2][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][... | C=C1CCC2(OC1)OC1CC3C4CCC5CC9C(O)CC5(C)C4CCC3(C)C1C2C.C17OC%11C(O)C(O)C1%10.C18OC%12C(O)C(O)C1O.O79.C%11O.O8%10.C%12O |
CHEMBL265653 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O | [C][C][Branch1][C][C][C][C@H1][Branch2][=Branch1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Bra... | C%14(=O)C6CCC(N)=O.C7(CCC(N)=O)C%17=O.CC(C)CC%18C%16=O.C2(=O)C3CC(=O)O.C%11(=O)C4C%10.c1%10ccccc1.C%12(=O)C5CO.C19CCCN1%14.C%15(=O)C(N)CS.C8(CS)C(=O)O.C%139=O.N2%18.N%113.N%124.N%135.N%156.N%167.N%178 |
CHEMBL505931 | CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(CO)[C@@H]2CC4)O1 | [C][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][C][C@][Branch2][O][Branch2][C][C][C@@][Branch1][C][C][C][=C][Branch1][=Branch2][C][C][C@@][Ring1][#Branch1][Ring1][#Branch2][C][C@@][Branch1][C][C][C][C][C@H1][Branch2][Branch2][O][O][C@@H1][O][C@H1][Branch2][#Branch1][#Branch1][C][O][C@@H1][O][C][C@H1][Branch1][C... | C1%11CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC%21C%14(C)C2CC4)O1.C1%15OC%12C(O)C(O)C1O.C1%17OC%13C(O)C8C1%10.C1%20OC(C)C(O)C(O)C1O.C1%16OCC(O)C(O)C1%22.C1%18OCC(O)C(O)C19.C1%19OCC(O)C(O)C1O.CCC%11=O.O%15%21.C7%12.O7%16.O%17%22.C%13O.O%188.O%199.O%20%10.C%14O |
CHEMBL505936 | CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCC(O)CCCC(O)CCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1 | [C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][C][C][C@H1][Branch2][Ring2][Branch1][C@H1][Branch1][C][O][C][C][C][Branch1][C][O][C][C][C][C][Branch1][C][O][C][C][C][C@@H1][Branch1][C][O][C][C][=C][C@H1][Branch1][C][C][O][C][Ring1][=Branch1][=O][O][Ring2][Ring1][=N] | C4(O)CCC(O)CCCC(O)CCCC(O)CC1=CC(C)OC1=O.CCCCCCCCCCCCC3O.C13CCC4O1 |
CHEMBL505943 | CNc1nc2sc(SC)nc2c2c1ncn2C | [C][N][C][=N][C][S][C][Branch1][Ring1][S][C][=N][C][=Ring1][#Branch1][C][=C][Ring1][O][N][=C][N][Ring1][Branch1][C] | c13nc2sc4nc2c2c1ncn2C.CN3.S4C |
CHEMBL506057 | O=C(NO)[C@H]1C[C@]1(Cc1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)cc1)C(=O)N1CCC[C@H]1CO | [O][=C][Branch1][Ring1][N][O][C@H1][C][C@][Ring1][Ring1][Branch2][Ring2][Branch2][C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Br... | c1%13cc5nc2ccccc12.c1%12ccc7cc1.c15ccccc1.N14CCCC1%10.C18CC19%11.O=C8NO.C49=O.C%11%12.O67.C6%13.C%10O |
CHEMBL264137 | CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O | [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][C][O][C@][Ring1][N][Branch1][=Branch2][O][C][Ring1][=Branch1][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][#Bran... | C12%12C9C(=O)C3C(O)C1(OC3(C)C)C(C)(O)CC%10C2%11.CC4=O.C5(C)=O.C6(C)=O.C7(C)=O.O48.C8%12.O59.O6%10.O7%11 |
CHEMBL440444 | C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4ccc(C(=O)O)cc4)oc3c2)NC1=O | [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][C][C@@H1][Branch1][C][O][C@@H1][C][N][=C][Branch1][C][N][N][Ring1][=Branch1][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][B... | C1%11NC(=O)CNC(=O)C%12NC(=O)C%13NC(=O)C%16NC(=O)C6NC1=O.C15OC%15C(O)C(O)C1O.c18ccc2nc9oc2c1.C1%14CN=C(N)N15.c19ccc%10cc1.c17ccccc1.C1%17CN=C(N)N1.CC%117.C%13%14O.C%16%17O.C%10(=O)O.C%12O.C%15O.C68 |
CHEMBL1203224 | CCCC1(C)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)C1.Cl | [C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][N][C][C][C][C][N][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][=Branch1][C][=O][C][Ring2][Ring1][N].[Cl] | C18(C)CC(=O)N7C(=O)C1.c16nsc2ccccc12.N15CCN6CC1.C7CCC5.CCC8.Cl |
CHEMBL438015 | CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O | [C][S][C][C][C@H1][Branch2][#Branch2][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Bran... | C3(=O)C(N)CCCN=C(N)N.C%20(=O)C9CCC(N)=O.C%21(=O)C%10CCC(N)=O.C%23(=O)C%11CCCCN.C2(=O)C5CC(C)C.C%12CC4C(N)=O.C%18(=O)C7C%16.c1%16ccccc1.C%19(=O)C8C%17.c1%17ccccc1.C1%14CCCN1%23.C1%15CCCN13.C%13(=O)C6.C%22%14=O.C%24%15=O.CS%12.N24.N%135.N%186.N%197.N%208.N%219.N%22%10.N%24%11 |
CHEMBL438018 | CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](Cc2ccc(CNC(N)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][N][=Branch1][C][C@H1][Branch2][=Branch1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][R... | c1%27ccc2ccccc2c1.C%17(CCCC%18)C6=O.C%16(CC(C)C)C5=O.c1%21ccc%23cc1.c1%25ccc(Cl)cc1.c1%28ccc%29cc1.C%23C8C%33=O.C%15(=O)C9CO.C%26(=O)C%10C%24.c1%24cccnc1.C%30(=O)C%11C%25.C%31(=O)C%12C%27.C%13(C%28)C%35=O.N16CCCC1%22.C%20(C)C(N)=O.CC4=O.C%32(C)=O.C%34(N)=O.C%19(C)C.C7%22=O.N4%21.N%158.N%269.N%30%10.N%31%11.N%32%12.N%33... |
CHEMBL441620 | CCCCCC(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(N)=O)[C@@H]2C[C@H]1OC(=O)O2 | [C][C][C][C][C][C][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][Branch1][C][N][=O][C@@H1][C][C@H1][Ring1][=C][O][C][=Branch1][C][=O][O][Ring1][#Branch1] | C=3C1C2CC(OC(=O)O2)C15.CCCCCC(O)C=3.C=4CCCC(N)=O.C5C=4 |
CHEMBL444522 | CC(C)C/C(=C\[C@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O | [C][C][Branch1][C][C][C][/C][=Branch2][Ring2][Branch2][=C][\C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch... | c17c[nH]c2ccccc12.CC(C)CC=5C9=O.C%13(CCC%14)C%10=O.c14ccc(F)cc1.C3(=O)C%12C6.c16ccccc1.C%15(C7)C(N)=O.C=5C(O)C%11.N%14C(=N)N.C84=O.N3%11.N8%12.N9%13.N%10%15 |
CHEMBL444524 | C/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@H]([C@H](OC(=O)C(C)CC)[C@H](OC(C)=O)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C@@H1][C@H1][Branch2][Branch1][O][C@H1][Branch1][N][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][/C][Branch1][C][C][=C][/C@@][O][C@@][Ring1][Ring1][Branch1][#C][C][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][O... | C19C(C)C(=O)C23CC(C)C%12C2(C=C(C)C%11C%10C2C1C2(C)C)O3.C6(=O)C(C)CC.C=%13(C)C5=O.C7(C)=O.C8(C)=O.CC=%13.O59.O6%10.O7%11.O8%12 |
CHEMBL444732 | CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C | [C][O][C@][Branch2][Ring1][N][C][C][C@H1][Branch1][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch2][=Branch1][S][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2... | C19%12OC2CC3C4CC=C5CC%22CCC5(C)C4CCC3(C)C2C1C.C1%17OC%13C(O)C(O)C1O.C1%18OC%14C(O)C%23C1%11.C1%19OC(C)C%10C(O)C1O.C1%20OC%15C(O)C(O)C1O.C1%21OC(C)C(O)C(O)C1O.C%12CC(C)C%16.CO9.O%16%17.C%13O.O%18%22.C%14O.O%19%23.O%20%10.C%15O.O%21%11 |
CHEMBL444906 | Cl.O=C(Nc1ccc2c(c1)c1ccccc1n2CCCCN1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1 | [Cl].[O][=C][Branch2][Ring2][S][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][C][C][N][C][C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc2c(c1)c1ccccc1n29.N14CCN5CC1.C=8c1ccccc1.c17ccccc1.C9CCC4.O=C37.C5C=8.N36.Cl |
CHEMBL444987 | CC(C)=CCC/C(C)=C/C=C/C(=O)N1CCCC1 | [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][=C][/C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | C=3CCC=4C.N12CCCC1.C=5C2=O.CC=3C.C=4C=5 |
CHEMBL440252 | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](N)CCCN=C(N)N)C(N)=O | [C][S][C][C][C@H1][Branch2][#Branch2][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Bran... | C3(=O)C(N)CCCN=C(N)N.C%20(=O)C9CCC(N)=O.C%21(=O)C%10CCC(N)=O.C%23(=O)C%11CCCCN.C2(=O)C5CC(C)C.C%12CC4C(N)=O.C%18(=O)C7C%16.c1%16ccccc1.C%19(=O)C8C%17.c1%17ccccc1.C1%14CCCN1%23.C1%15CCCN13.C%13(=O)C6.C%22%14=O.C%24%15=O.CS%12.N24.N%135.N%186.N%197.N%208.N%219.N%22%10.N%24%11 |
CHEMBL440255 | C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](COCc5cccs5)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O | [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][C][C@@H1][Branch1][C][O][C@@H1][C][N][=C][Branch1][C][N][N][Ring1][=Branch1][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][B... | C1%24NC(=O)CNC(=O)C%25NC(=O)C7NC(=O)C%10NC(=O)C%12NC1=O.C1%23OC9C(O)C(O)C1O.C1%19OC%13C%21C(O)C1O.C1%20OC%14C(O)C(O)C1O.C18CN=C(N)N1%23.c1%18ccc%22cc1.c1%16ccccc1.C1%11CN=C(N)N1.c1%15cccs1.CC%24%16.C78O.C%10%11O.C%25O.C9O.C%12%18.O%19%22.C%13O.O%20%21.C6%14.O6%17.C%17%15 |
CHEMBL1203109 | CNC(=O)c1cc(C(O)CNC(C)CCc2ccc3c(c2)OCO3)ccc1O.Cl | [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][N][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][O].[Cl] | c19ccc2c(c1)OCO2.c17cc8ccc1O.C6(C)CC9.C8(O)C5.C47=O.CN4.N56.Cl |
CHEMBL265216 | CNC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO | [C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][O] | C5(=O)C(CCC9)C(C)(O)C(=O)NO.C3(=O)C7CCC8.c19ccccc1.C6(C)(C)C.C24=O.CN3.N48.O26.N57 |
CHEMBL263058 | COc1ccccc1N1CCN(CCCNC(=O)c2ccccc2I)CC1.O=C(O)C(=O)O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I][C][C][Ring2][Ring1][Ring1].[O][=C][Branch1][C][O][C][=Branch1][C][=O][O] | c14ccccc17.N17CCN5CC1.c18ccccc1I.O=C(O)C(=O)O.C5CC6.C38=O.CO4.N36 |
CHEMBL263810 | Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2O)ccc1Sc1nc2ccccc2s1 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][=C][C][=C][Ring2][Ring1][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15cc(Cl)cc(Cl)c1O.c16nc2ccccc2s1.Cc1cc4ccc17.C35=O.N34.S67 |
CHEMBL4116085 | CN(C/C=C/c1ccc(C#N)cc1)Cc1ccc2c(c1)CCO2 | [C][N][Branch1][S][C][/C][=C][/C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | C=5c1ccc(C#N)cc1.c16ccc2c(c1)CCO2.CN34.C3C=5.C46 |
CHEMBL266960 | COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C#N)cc23)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=N][N][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][Ring1][Ring1][Branch2][C][=C][Ring2][Ring1][O][Cl] | c16nnc7c2ccc(C#N)cc12.c14ccc8cc1Cl.N17CCC(O)CC1.CO4.C58.N56 |
CHEMBL443992 | Cc1cccc(NC(=S)Nc2ccc3c(c2)C(=O)OC3)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c15ccc2c(c1)C(=O)OC2.Cc1cccc4c1.N4C(=S)N5 |
CHEMBL409297 | C=CCn1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c2ccc(OC)cc21 | [C][=C][C][N][C][=C][Branch2][Ring1][Ring1][C][C@@H1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring2][Ring1][#Branch1] | n15cc7c2ccc4cc21.C16NC(=O)C2CCCN2C1=O.C=CC5.C67.O4C |
CHEMBL405416 | Cc1ccc(Oc2nc3ccccc3nc2N2CCN(C)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2] | c14nc2ccccc2nc16.Cc1ccc5cc1.N16CCN(C)CC1.O45 |
CHEMBL405667 | O=C1CC(c2ccc(-c3ccccc3)cc2)c2c(ccc3ccccc23)N1 | [O][=C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring2][Ring1][#Branch2] | O=C1CC(c2ccc4cc2)c2c(ccc3ccccc23)N1.c14ccccc1 |
CHEMBL411601 | CC(=O)NC(C(=O)N1CCSCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N | [C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][C@H1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][Branch2][N][=C][Branch1][C][N][N] | C16CC5CC1N=C(N)N.N13CCSCC1.C46C3=O.CC2=O.C5(=O)O.N24 |
CHEMBL441131 | CCCc1cnnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl | [C][C][C][C][=C][N][=N][N][Ring1][Branch1][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Cl] | c14c(Cl)cc3cc1Cl.c12cnnn14.C3(F)(F)F.CCC2 |
CHEMBL155374 | O=C(O)C(=O)Nc1nc(-c2cc(Cl)no2)cs1 | [O][=C][Branch1][C][O][C][=Branch1][C][=O][N][C][=N][C][Branch1][O][C][=C][C][Branch1][C][Cl][=N][O][Ring1][=Branch1][=C][S][Ring1][O] | c14nc5cs1.c15cc(Cl)no1.O=C(O)C3=O.N34 |
CHEMBL217730 | CCc1c(C)[nH]c2c1/C(=N/OC(=O)NCCc1cccnc1)CCC2 | [C][C][C][=C][Branch1][C][C][NH1][C][=C][Ring1][=Branch1][/C][=Branch2][Ring1][C][=N][/O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1] | c16c(C)[nH]c2c1C(=NO3)CCC2.c17cccnc1.C34=O.C5C7.CC6.N45 |
CHEMBL261894 | CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCc2ccccc2CCCCNC1=O | [C][C][C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][C][Ring2][Ring2][C][=O] | C13NC(=O)C4NC(=O)C5NCc2ccccc2CCCCNC1=O.c16ccc(O)cc1.CCC3.C4(C)C.C56 |
CHEMBL262664 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccccn1)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2] | c13cc2c(cc14)CC(=O)N7CC2.c18ccccn1.C7CC5.N56C.C6C8.CO3.O4C |
CHEMBL438993 | CCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1 | [C][C][N][Branch2][Branch2][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][S][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][... | CCN(NC9=O)C2=O.C%13(=O)C6CCC(=O)O.c1%17ccc([N+](=O)[O-])cc1.C%12(=O)C5CC(=O)O.C%15(=O)C8CC(=O)O.C%10(=O)C3C(C)C.C%11(=O)C4C(C)C.C%14(=O)C7C(C)O.C19CCCN1%10.C%16(C)=O.N%113.N%124.N%135.N%146.N%157.N%168.O2%17 |
CHEMBL438995 | C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](C)[C@@H](OCCNC(=O)CCCCl)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | [C][C@H1][C][C][C@@][Branch1][Branch1][O][C][Ring1][=Branch1][O][C@H1][C][C][C@@H1][C][C][=C][C][C@@H1][Branch2][=Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][S][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][=N][O][C][C][N][C][=Branch1][C][=O][C][C][C][Cl][C@H1][Branch1][C][O][C... | CC1CCC2(OC1)OC1CC3C4CC=C5CC%15CCC5(C)C4CCC3(C)C1C2C.C1%12OC%10C%16C(O)C1%18.C1%13OC(C)C%17C(O)C1O.C1%14OC(C)C(O)C(O)C1O.C8(=O)CCCCl.C%11C9.O%12%15.C%10O.O%13%16.O%11%17.N89.O%14%18 |
CHEMBL438997 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C | [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][S][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branc... | CCC(C)C4C%17=O.C%13(=O)C6CC(N)=O.C%15(=O)C7CC(C)C.C8(CC(=O)O)C%18=O.C9(CC(C)C)C%19=O.C%10(CC(=O)O)C%20=O.C%11(CC(C)C)C%21=O.c1%14ccc3cc1.C%12(C(N)=O)C(C)C.C2(=O)C5C%14.O3P(=O)(O)O.C%16(C)=O.N24.N%135.N%156.N%167.N%178.N%189.N%19%10.N%20%11.N%21%12 |
CHEMBL439285 | CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NCc2cccc3ccccc23)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc... | [C][C][C@H1][Branch1][C][C][C@H1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N]... | C1%13NC(=O)C%14NC(=O)C2CCCN2C(=O)C%16NC(=O)C%17NC(=O)C%11CSSCC%12NC(=O)C%18NC(=O)C%19NC(=O)C%20NC(=O)C%21NC1=O.c1%22cccc2ccccc12.C6(CCC(N)=O)C%27=O.C9(CCC(=O)O)C%30=O.c1%25c[nH]c2ccccc12.C4(=O)C%31CC(C)C.C%14CCN=C(N)N.C8(C%29=O)C(C)C.c1%24ccc(O)cc1.C%20CCN=C(N)N.C7(C%23)C%28=O.c1%23ccccc1.C%15(=O)C%32C.CCC%13C.C%16C(N)... |
CHEMBL438541 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC... | [C][C][C@H1][Branch1][C][C][C@H1][Branch3][Ring2][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1... | C%46(=O)C%42CCCN=C(N)N.C%18(=O)C%63CCCN=C(N)N.C%35(=O)C%41CCCCN.C3(=O)C%48CCC(N)=O.C4(=O)C%49CCC(N)=O.C7(=O)C%52CCC(N)=O.C%10(=O)C%55CCCCN.C%14(=O)C%59CCC(=O)O.C%17(=O)C%62CCC(=O)O.C%32(=O)C%75CCC(=O)O.C%33(=O)C%76CCC(N)=O.CCC(C)C%37C%36=O.C2(=O)C%38CC(=O)O.C%13(=O)C%39CC(C)C.C%24(=O)C%40CC(C)C.C%57(=O)C%43CC(N)=O.C6(=... |
CHEMBL438822 | O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1 | [O][=C][Branch1][O][N][C][C@@H1][C][C][C][N][C][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][... | C18CC(O)CN15.C5(=O)CC%10%113.c1%10ccc(F)cc1.c1%11ccc(F)cc1.c13ccc(F)cc1.C19CCCNC1.C17CCCN14.O=C27.C48=O.N26.C69 |
CHEMBL500021 | CCC(C)CNc1nc(C#N)nc2c1NCN2Cc1ccccc1 | [C][C][C][Branch1][C][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][C][=C][Ring1][Branch2][N][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc(C#N)nc2c1NCN24.c16ccccc1.CCC(C)C3.N35.C46 |
CHEMBL265024 | CCOC(=O)COC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2 | [C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C12%11CC3CC(CC(C3)C1)C2.C5(=O)CCC%10.C4(=O)C9.C67=O.CC8.O48.O59.N6%10.N7%11 |
CHEMBL263555 | CC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C | [C][C][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][N][Branch2][Ring1][=C][C][Branch1][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][N][=C][Ring1][#Branch1][C][C][C][Ring1][P][C][C@@H1][Ring2][Ring1][#Br... | N15CCN6CC1C.C16(C)CCN4CC1.c17c(C)ncnc1C.c18ccc9cc1.CCC58.C9(F)(F)F.C47=O |
CHEMBL263956 | CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H]1C | [C][C][C][C][C][C][C][C@H1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C@H1][Ring2][Ring1][#C][C] | C13OC(=O)CC(O)C4N(C)C(=O)C5OC(=O)C1C.CCCCCCC3.c16ccccc1.c17ccccc1.C46.C57 |
CHEMBL265282 | CCCN1c2cc(C)nc3c(-c4ccc(Cl)cc4Cl)nn(c23)C[C@@H]1CC | [C][C][C][N][C][=C][C][Branch1][C][C][=N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][N][Branch1][#Branch1][C][Ring2][Ring1][C][=Ring1][=N][C][C@@H1][Ring2][Ring1][Branch1][C][C] | N15c2cc(C)nc3c7nn(c23)CC16.c17ccc(Cl)cc1Cl.CCC5.C6C |
CHEMBL440264 | CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC(N)CSC1CC(=O)N(CCC(=O)O[C@@H](C(=O)O[C@@H]2C(C)=CC3[C@@H](OC(C)=O)C(=O)[C@@]4(C)[C@H]([C@H](OC(=O)c5ccccc5)[C@@]2(O)C3(C)C)[C@]2(OC(C)=O)CO[C@@H]2C[C@@H]4O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C... | [C][S][C][C][C@H1][Branch2][=N][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C][C][Branch1][C][N][C][S][C][C][C][=Branch1][C][=O][N][Branch2][=Branch2][Branch2][C][C][C]... | C1%12C(C)=CC2C%13C(=O)C3(C)C(O)CC4OCC4%15C3C%14C1(O)C2(C)C.C%36(=O)C%18CCCN=C(N)N.C%37(=O)C%19CCCN=C(N)N.C%21(CCCCN)C8=O.c1%32c[nH]c2ccccc12.C%23(CCCCN)C%10=O.C%24(CCCCN)C(N)=O.C1%33CC(=O)N%30C1=O.C%25CC%16C7=O.C%38(=O)CC(N)C%26.C%11(C%17=O)C%20%31.c1%27ccccc1.c1%29ccccc1.c1%31ccccc1.C%22(C%32)C9=O.C%30CC6=O.C%28(C)=O.... |
CHEMBL438027 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)... | [C][C][C@H1][Branch1][C][C][C@H1][Branch2][S][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][S][S][C][C@@H1][Branch1][C][... | C18CSSCC(N)C(=O)NC9C(=O)NC2CSSCC(NC(=O)C%10NC(=O)C%11NC(=O)C%12NC(=O)C%13NC(=O)C%15NC(=O)C%16NC(=O)C%17NC2=O)C(=O)NC%18C(=O)NC%19C(=O)NC%20C(=O)N1.c1%24c[nH]c2ccccc12.CCC(C)C%29C%27=O.C3(=O)C%30CC(=O)O.C5(C%28=O)C(C)CC.c1%22ccc(O)cc1.C%25(=O)C4C%21.c1%23ccccc1.C6(C%24)C(=O)O.C%14(=O)C%31C.c1%21c[nH]cn1.C%10CC(=O)O.C%11... |
CHEMBL438032 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C... | [C][C][C@H1][Branch1][C][C][C@H1][Branch3][Ring1][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branc... | C5(=O)C%32CCCN=C(N)N.C8(=O)C%36CCCN=C(N)N.C%18(=O)C(N)CCCN=C(N)N.C%50(=O)C%29CCC(N)=O.C6(=O)C%33CCC(N)=O.C%10(=O)C%38CCC(N)=O.CCC(C)C%19C(=O)O.C%46(=O)C%25CC(N)=O.C3(=O)C%30CC(C)C.C4(=O)C%31CC(C)C.C7(=O)C%34CC(C)C.C%11(=O)C%39CC(C)C.C%35(=O)C%23C%45.C%48(=O)C%27CO.C1%43CCCN1%15.C1%44CCCN1%16.C%17(=O)C%42CO.C%13(=O)C%21... |
CHEMBL438327 | CN(C)[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)CC[C@H]1N | [C][N][Branch1][C][C][C@H1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][N][C][C@H1][Branch1][C][N][C@H1][Ring2][Ring1][O][O][C@H1][O][C@H1][Branch1][Ring... | C18C6C9CC(N)C17.C14OC%10C(O)C(N)C1O.C15OC%11CCC1N.C3(=O)C(O)CCN.CN8C.O46.C%10O.N39.O57.C%11N |
CHEMBL4116102 | N=C(N)NC(=O)OCc1cccc(N2CCC(Oc3cccnc3)CC2)c1F | [N][=C][Branch1][C][N][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring1][F] | c1%10cccc9c1F.N19CCC7CC1.c18cccnc1.N=C(N)N5.C45=O.O46.C6%10.O78 |
CHEMBL439094 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | [C][C][C@H1][Branch1][C][C][C@H1][Branch2][#Branch2][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@... | c1%22c[nH]c2ccccc12.CCC(C)C7C5=O.C%26(=O)C%11CC(N)=O.C%28(=O)C%13CC(N)=O.C%30(=O)C%16CC(N)=O.C4(=O)C(N)CC(C)C.C%17(CCC%18)C6=O.c1%23ccc(O)cc1.C%14(=O)C9C%21.c1%21ccccc1.C%25(=O)C%10CO.C%27(=O)C%12C%22.C%29(=O)C%15C%23.C1%20CCCN14.C%19(C%24)C(N)=O.c1%24ccccc1.C3(=O)C8.N%18C(=N)N.C%31%20=O.N37.N%148.N%259.N%26%10.N%27%11... |
CHEMBL267740 | CCCCc1oc2ccccc2c1Cc1cccc(/C(C)=C/Cn2oc(=O)[nH]c2=O)c1 | [C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=C][C][=C][C][Branch2][Ring1][C][/C][Branch1][C][C][=C][/C][N][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=O][=C][Ring1][P] | c15oc2ccccc2c16.c17cccc(C=3C)c1.n14oc(=O)[nH]c1=O.CCCC5.C=3C4.C67 |
CHEMBL1203199 | C[C@H](NC(=O)[C@H]1Cc2c(sc3ccccc23)CN1)c1ccccc1.Cl | [C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][C][C][=C][Branch1][N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl] | C16Cc2c(sc3ccccc23)CN1.c17ccccc1.CC57.C46=O.N45.Cl |
CHEMBL440426 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C... | [C][C][C@H1][Branch1][C][C][C@H1][Branch2][S][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N... | C5(=O)C%30CCCN=C(N)N.C8(=O)C%33CCCN=C(N)N.C%47(=O)C%27CCC(N)=O.C6(=O)C%31CCC(N)=O.C%10(=O)C%36CCC(N)=O.CCC(C)C%17C%14=O.C%43(=O)C%22CC(N)=O.C3(=O)C%28CC(C)C.C4(=O)C%29CC(C)C.C7(=O)C%32CC(C)C.C%11(=O)C%37CC(C)C.C%38(CC(C)C)C%15=O.C%39(C%16=O)C(C)O.C%40(CC%41)C(=O)O.C%35(=O)C%21C%42.C%45(=O)C%25CO.C%13(=O)C%19C.C%24(=O)C... |
CHEMBL264899 | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | [O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | Oc1cc(Cl)ccc13.c14ccc(Cl)cc17.N15CCN6CC1.c18ccccc1.c19ccccc1.C689.O34.C57 |
CHEMBL444024 | COC(=O)c1cc(CCc2ccc(OC)cc2OC)ccc1O | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=C][C][=C][Ring2][Ring1][C][O] | c16cc7ccc1O.c18ccc4cc15.C36=O.C7C8.CO3.O4C.O5C |
CHEMBL444145 | C=C(CO)[C@]12C=C3C(=O)C[C@@H](C(C)C)[C@]3(C)C[C@@H](O)[C@@]1(C)CC(=O)O2 | [C][=C][Branch1][Ring1][C][O][C@][C][=C][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@][Ring1][=Branch2][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@][Ring1][S][Branch1][C][C][C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1] | C=C(CO)C12C=C3C(=O)CC4C3(C)CC(O)C1(C)CC(=O)O2.C4(C)C |
CHEMBL444155 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)... | [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch2][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][C][N][C][=Branch1][C][=O][C][N][C]... | C1(=O)C%17CCCCN.C%12(=O)C%18CCCCN.C%48(=O)C(N)CCCCN.C%35(CCCCN)C8=O.C%41(CCCCN)C%15=O.C%42(CCCCN)C(N)=O.CCC(C)C%16C2=O.C%45(=O)C%22CCC%24.C%46(=O)C%25CC(C)C.C%47(=O)C%26C(C)CC.C%28(CCC%29)C4=O.C%30(CCC%31)C5=O.C%32(C6=O)C(C)CC.C%36(CC(=O)O)C9=O.C%37(C%10=O)C(C)CC.C%38(CC(C)C)C%11=O.C%34(=O)C%20C(C)C.C%27(CC%43)C3=O.C%3... |
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