ID stringlengths 16 16 | heavy_atom_count int16 24 29 | logp float32 -1 -0 | smiles stringlengths 27 129 | selfies stringlengths 81 389 | safe stringlengths 34 116 |
|---|---|---|---|---|---|
ZINCq4000000cCSL | 26 | -1 | CC(=O)N(C(=O)C(=O)N1CC[C@@](C)(C(N)=O)C1)c1cnc2n1CCNC2 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][C][N][C][Ring1][=Branch1] | c16cnc2n1CCNC2.N15CCC7(C)C1.C4(=O)C5=O.CC3=O.N346.C7(N)=O |
ZINCq4000000cIb4 | 26 | -1 | CC(C)CCOCCNC(=O)C(=O)NC[C@]12COCCN1C(=O)COC2 | [C][C][Branch1][C][C][C][C][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][Ring1][O] | C129COCCN1C(=O)COC2.CC(C)CC5.C3(=O)C4=O.C6C7.O56.N37.N48.C89 |
ZINCq4000000cNNJ | 26 | -1 | CCCS(=O)(=O)NC1CCN(C(=O)C(=O)N[C@@H](C)[C@@H]2CNCCO2)CC1 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][C][N][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | C17CCN3CC1.CCCS6(=O)=O.C18CNCCO1.C3(=O)C4=O.C58C.N67.N45 |
ZINCq4000000cTnH | 26 | -1 | CCOC(=O)[C@@H]1CN(C(=O)C(=O)NC[C@@]2(CC)CCC(=O)N2)CC[C@@H]1N | [C][C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@][Branch1][Ring1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C@@H1][Ring2][Ring1][Ring2][N] | C18CN4CCC1N.C19%10CCC(=O)N1.C4(=O)C5=O.C38=O.CC6.O36.N57.C79.C%10C |
ZINCq4000000cZuc | 26 | -1 | CCn1cc(CCNC(=O)C(=O)NCCCn2ccc(O)nc2=O)nn1 | [C][C][N][C][=C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][N][=N][Ring2][Ring1][Branch2] | n18ccc(O)nc1=O.n17cc9nn1.C3(=O)C4=O.C6CC8.C9C5.CC7.N35.N46 |
ZINCq4000000d48S | 26 | -1 | CN(C)Cc1ccc(CNC(=O)C(=O)NCC(=O)N2CCNCC2)cc1 | [C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c19ccc%10cc1.N15CCNCC1.C3(=O)C4=O.C8C5=O.CN6C.C69.C7%10.N37.N48 |
ZINCq4000000d8WF | 26 | -1 | CN(Cc1nnc2n1CCN(C)C2=O)C(=O)c1cc2c(=O)[nH]ccn2n1 | [C][N][Branch2][Ring1][Ring1][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2] | c16nnc2n1CCN(C)C2=O.c15cc2c(=O)[nH]ccn2n1.CN34.C35=O.C46 |
ZINCq4000000deuM | 26 | -1 | CN1C[C@H](CNC(=O)N[C@H]2CCN(c3cc(=O)n(C)c(O)n3)C2)CC1=O | [C][N][C][C@H1][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][O][=N][Ring1][=Branch2][C][Ring1][=C][C][C][Ring2][Ring1][Branch2][=O] | c17cc(=O)n(C)c(O)n1.CN1CC9CC1=O.C18CCN7C1.C45=O.C69.N46.N58 |
ZINCq4000000did4 | 26 | -1 | CNC(=O)OCCCNC(=O)C(=O)N1CCC2(CC1)C[C@H](O)CNC2=O | [C][N][C][=Branch1][C][=O][O][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][N][C][Ring1][=Branch2][=O] | N16CCC2(CC1)CC(O)CNC2=O.C5(=O)C6=O.C7CC8.C34=O.CN4.O37.N58 |
ZINCq4000000dmFJ | 26 | -1 | CNS(=O)(=O)c1cccc(S(=O)(=O)N2CC(=O)N(C)C[C@H]2C(=O)OC)c1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch1] | S4(=O)(=O)c1cccc(S5(=O)=O)c1.N15CC(=O)N(C)CC16.C36=O.CN4.O3C |
ZINCq4000000drFv | 26 | -1 | COC(=O)[C@@H](F)CNC(=O)C(=O)NCCNS(=O)(=O)Cc1ccccc1 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C(F)C5.c19ccccc1.C3(=O)C4=O.S8(=O)(=O)C9.C6C7.CO2.N35.N46.N78 |
ZINCq4000000dwAd | 26 | -1 | COC(=O)[C@H]1CC[C@H](CN)CN1C(=O)NCCS(=O)(=O)N1CCOCC1 | [C][O][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][Ring1][C][N][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | C17CCC8CN13.C5CS6(=O)=O.N16CCOCC1.C27=O.C34=O.CO2.C8N.N45 |
ZINCq4000000dBcw | 26 | -1 | COCC(=O)NC1CCN(C(=O)C(=O)N2CC(=O)NC[C@H]2C(C)C)CC1 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@H1][Ring1][#Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2] | N15CC(=O)NCC18.C17CCN4CC1.C4(=O)C5=O.C6C3=O.C8(C)C.CO6.N37 |
ZINCq4000000dOO3 | 26 | -1 | COc1cnc(NC(=O)C(=O)N(C)C[C@H](O)CN2CCN(C)CC2)nc1 | [C][O][C][=C][N][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring2][Ring1][Branch2] | c15cnc8nc1.N17CCN(C)CC1.C3(=O)C4=O.C6C(O)C7.N46C.CO5.N38 |
ZINCq4000000dTdm | 26 | -1 | CS(=O)(=O)[C@H]1CN(C(=O)CNC(=O)Cn2cncn2)C2(CCOCC2)C1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | CS(=O)(=O)C1CN3C2(CCOCC2)C1.n16cncn1.C3(=O)C5.C4(=O)C6.N45 |
ZINCq4000000dY6M | 26 | -1 | C[C@@H]1CN(C(=O)C(=O)NCc2nc3cnccc3n2C)C[C@@H](C(N)=O)O1 | [C][C@@H1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring2][Ring1][=Branch2] | c18nc2cnccc2n1C.CC1CN4CC7O1.C4(=O)C5=O.C7(N)=O.N56.C68 |
ZINCq4000000e7sT | 26 | -1 | C[C@]1(CNC(=O)C(=O)N[C@H]2CCN(C3CCOCC3)C2=O)COC(=O)N1 | [C][C@][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][=O][C][O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2] | CC18COC(=O)N1.C17CCN9C1=O.C19CCOCC1.C4(=O)C5=O.C68.N46.N57 |
ZINCq4000000ebcv | 26 | -1 | Cc1nc(S(=O)(=O)NCC(=O)N2CCC(c3nnnn3C)CC2)cn1C | [C][C][=N][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][N][=C][N][Ring2][Ring1][Branch2][C] | Cc1nc(S6(=O)=O)cn1C.N14CCC7CC1.c17nnnn1C.C5C4=O.N56 |
ZINCq4000000efLQ | 26 | -1 | Cn1cc(-n2ncc(NC(=O)C(=O)N3CC4(C3)OCCC[C@H]4O)n2)cn1 | [C][N][C][=C][Branch2][Ring2][Branch1][N][N][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][Ring2][C][Ring1][Ring2][O][C][C][C][C@H1][Ring1][#Branch1][O][=N][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=Branch2] | N16CC2(C1)OCCCC2O.Cn1cc8cn1.n18ncc7n1.C5(=O)C6=O.N57 |
ZINCq4000000ekgr | 26 | -1 | Cn1nc2c(c1C(=O)N1CCN(S(=O)(=O)c3cc[nH]n3)CC1)CNCC2 | [C][N][N][=C][C][=Branch2][Ring1][S][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][=C][C][N][C][C][Ring2][Ring1][#Branch1] | Cn1nc2c(c16)CNCC2.S5(=O)(=O)c1cc[nH]n1.N14CCN5CC1.C46=O |
ZINCq4000000epmy | 26 | -1 | NC(=O)COc1ccccc1C(=O)NCC(=O)NCCN1CCOCC1 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c15ccccc19.N18CCOCC1.NC(=O)C4.C6C3=O.C29=O.C7C8.O45.N26.N37 |
ZINCq4000000etHj | 26 | -1 | NCc1cn(CC(=O)NCCCN2CCN(c3ncccn3)CC2)nn1 | [N][C][C][=C][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][=N][Ring2][Ring1][Branch2] | N16CCN7CC1.c19cn8nn1.c17ncccn1.C8C4=O.C5CC6.NC9.N45 |
ZINCq4000000ez2n | 26 | -1 | O=C(CN1CCN(CCN2CCNC2=O)CC1)NC[C@@H]1CCS(=O)(=O)C1 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][C][N][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][=C][N][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | N14CCN5CC1.C18CCS(=O)(=O)C1.N17CCNC1=O.O=C3C4.C5C7.N36.C68 |
ZINCq4000000eDIW | 26 | -1 | O=C(NCCS(=O)(=O)NC1CCCCC1)C(=O)N1CCNCCNCC1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][N][C][C][Ring1][=Branch2] | N13CCNCCNCC1.C4CS5(=O)=O.C16CCCCC1.O=C2C3=O.N24.N56 |
ZINCq4000000eIpQ | 26 | -1 | O=C(N[C@@H]1[C@H]2C[C@@H]3CO[C@@H]1[C@H]3C2)C(=O)N[C@H]1CS(=O)(=O)C12CCNCC2 | [O][=C][Branch1][P][N][C@@H1][C@H1][C][C@@H1][C][O][C@@H1][Ring1][#Branch1][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][C][C][N][C][C][Ring1][=Branch1] | C17CS(=O)(=O)C12CCNCC2.C16C2CC3COC1C3C2.O=C4C5=O.N46.N57 |
ZINCq4000013JC0l | 26 | -1 | Cc1cc[nH]c(=N)c1C(=O)NC[C@]1(O)CCN(C(=O)Cn2ccnn2)C1 | [C][C][C][=C][NH1][C][=Branch1][C][=N][C][=Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][=C] | Cc1cc[nH]c(=N)c16.C18(O)CCN4C1.n17ccnn1.C4(=O)C7.C36=O.N35.C58 |
ZINCq4000004Wrn8 | 26 | -1 | C#CC1(O)CC(C(=O)N2CC[C@@H](CO)[C@@H](NC(=O)C3(O)COC3)CC2)C1 | [C][#C][C][Branch1][C][O][C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][O][C][Ring1][Branch1][C][C][Ring1][P][C][Ring2][Ring1][Branch2] | N14CCC6C9CC1.C#CC1(O)CC7C1.C18(O)COC1.C47=O.C58=O.C9O.N56 |
ZINCq4000004Ww3b | 26 | -1 | C#CCN(C(=O)C(=O)N(C)C)C1CCN(C(=O)C(=O)N=S(C)(C)=O)CC1 | [C][#C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][=S][Branch1][C][C][Branch1][C][C][=O][C][C][Ring1][#C] | C4(=O)C(=O)N=S(C)(C)=O.C16CCN4CC1.C2(=O)C3=O.C#CC5.N256.N3(C)C |
ZINCq4000004WzRX | 26 | -1 | C#CCN1CCC[C@H]1C(=O)N1CCOC[C@H](NC(=O)[C@]2(O)CCOC2)C1 | [C][#C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][O][C][Ring1][=Branch1][C][Ring1][S] | N13CCOCC6C1.N15CCCC17.C18(O)CCOC1.C#CC5.C37=O.C48=O.N46 |
ZINCq4000004WF9c | 26 | -1 | C#CCNC(=O)CC(=O)N1CCN(C2CN(C(=O)[C@@H](C)CCO)C2)CC1 | [C][#C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][O][C][Ring1][O][C][C][Ring1][P] | N14CCN7CC1.C5(=O)C(C)CCO.C3(=O)CC4=O.C17CN5C1.C#CC6.N36 |
ZINCq4000004WJJ9 | 26 | -1 | C#CCNC(=O)CC(=O)NCC1CN(Cc2nnnn2CC(F)(F)F)C1 | [C][#C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C] | C3(=O)CC4=O.c19nnnn18.C1%10CN7C1.C8C(F)(F)F.C#CC5.N35.N46.C6%10.C79 |
ZINCq4000004WOxC | 26 | -1 | C#CCNC(=O)CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Nc1ncnc(O)c1Br | [C][#C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][C][=N][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][Br] | C16CS(=O)(=O)CC17.c15ncnc(O)c1Br.C2(=O)CC3=O.C#CC4.N24.N36.N57 |
ZINCq4000004WUGO | 26 | -1 | C#CCOCCC(=O)N1CCN(C)[C@H](CNC(=O)[C@]2(CO)CCCO2)C1 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@][Branch1][Ring1][C][O][C][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][C] | N13CCN(C)C9C1.C18%10CCCO1.C6CC3=O.C#CC5.C48=O.O56.C79.N47.C%10O |
ZINCq4000004WYUj | 26 | -1 | C#CCO[C@@H](C)C(=O)NC[C@@H](O)CNC(=O)c1ccn2c(O)nnc2c1 | [C][#C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][N][C][Branch1][C][O][=N][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2] | c19ccn2c(O)nnc2c1.C6(C)C3=O.C7C(O)C8.C#CC5.C49=O.O56.N37.N48 |
ZINCq4000004X3ex | 26 | -1 | C#CCOc1ncccc1C(=O)NC[C@@H](O)CNC(=O)CN(C)C(N)=O | [C][#C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][N][=O] | c16ncccc1%10.C7C(O)C8.C3(=O)C9.C#CC5.C2%10=O.N49C.C4(N)=O.O56.N27.N38 |
ZINCq4000004X8q9 | 26 | -1 | C#CC[C@]1(O)C[C@@H](C(=O)NC[C@H](CO)N=c2ccnc(S(C)(=O)=O)[nH]2)C1 | [C][#C][C][C@][Branch1][C][O][C][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][NH1][Ring1][#Branch2][C][Ring2][Ring1][#Branch1] | C4C(CO)N=c1ccnc(S(C)(=O)=O)[nH]1.C16(O)CC5C1.C#CC6.C35=O.N34 |
ZINCq4000004Xdga | 26 | -1 | C=C1CC[C@@H]1C(=O)N[C@H]1CCS(=O)(=O)C12CN(C(=O)[C@@H]1CCNC1=O)C2 | [C][=C][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][N][C][Ring1][Branch1][=O][C][Ring1][N] | C15CCS(=O)(=O)C12CN4C2.C17CCNC1=O.C=C1CCC16.C36=O.C47=O.N35 |
ZINCq4000004XhGp | 26 | -1 | C=CCC1(C(=O)N2CC[C@](O)(Cn3cc(CNS(N)(=O)=O)nn3)C2)CC1 | [C][=C][C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][O][Branch2][Ring1][Branch1][C][N][C][=C][Branch1][O][C][N][S][Branch1][C][N][=Branch1][C][=O][=O][N][=N][Ring1][O][C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch1] | N14CCC%10(O)C1.n17cc8nn1.N5S(N)(=O)=O.C169CC1.C=CC9.C46=O.C7%10.C58 |
ZINCq4000004XlNh | 26 | -1 | C=CCC1(NC(=O)[C@@H]2CN3CCN2CC3)CN(C(=O)c2n[nH]c(C)n2)C1 | [C][=C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][N][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | C17CN2CCN1CC2.C169CN5C1.c18n[nH]c(C)n1.C=CC9.C47=O.C58=O.N46 |
ZINCq4000004Xr80 | 26 | -1 | C=CCNC(=O)CN1CCN(CCCNC(=O)CN2CCOCC2)CC1 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | N16CCN7CC1.N19CCOCC1.C3(=O)C6.C7CC8.C4(=O)C9.C=CC5.N35.N48 |
ZINCq4000004XwM3 | 26 | -1 | C=CC[C@H](C(=O)NC1CC(CNC(=O)c2nc(O)[nH]c(=O)n2)C1)N(C)C | [C][=C][C][C@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][O][NH1][C][=Branch1][C][=O][N][=Ring1][Branch2][C][Ring1][S][N][Branch1][C][C][C] | c18nc(O)[nH]c(=O)n1.C=CCC5C3=O.C17CC9C1.C48=O.N5(C)C.N37.C69.N46 |
ZINCq4000004XBTj | 26 | -1 | C=CCn1cc(CNC(=O)C(=O)N2C[C@H](CO)C3(CCNCC3)C2)nn1 | [C][=C][C][N][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][Ring1][N][N][=N][Ring2][Ring1][#Branch1] | N15CC9C2(CCNCC2)C1.n17cc8nn1.C4(=O)C5=O.C=CC7.C68.N46.C9O |
ZINCq4000004XLbm | 26 | -1 | C=C[C@H](O)C(=O)N1CC(CNC(=O)[C@@H](OCC)[C@@H]2CCOC2)(C(N)=O)C1 | [C][=C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring2][O][C][C][C@@H1][C][C][O][C][Ring1][Branch1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring2][Ring1][Ring2] | C=CC(O)C3=O.N13CC89C1.C4(=O)C5%10.C1%10CCOC1.C8(N)=O.C79.N47.O56.C6C |
ZINCq4000004XQfH | 26 | -1 | C=C[C@H](O)C(=O)NCC1(O)CN(C(=O)c2cnc3ncnn3c2CC)C1 | [C][=C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][C][C][Ring2][Ring1][C] | c17cnc2ncnn2c18.C=CC(O)C4=O.C19(O)CN5C1.C57=O.N46.C69.C8C |
ZINCq4000004XVJt | 26 | -1 | C=C[C@](C)(O)C(=O)NCC1(C(N)=O)CN(C(=O)COc2cc(C)on2)C1 | [C][=C][C@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Branch1][P][C][=Branch1][C][=O][C][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Ring1][P] | C=CC(C)(O)C3=O.C189CN4C1.c16cc(C)on1.C4(=O)C5.C8(N)=O.N37.C79.O56 |
ZINCq4000004Y0Bz | 26 | -1 | CC(=Cn1ccnn1)C(=O)N1CC(O)(CNC(=O)COc2ccon2)C1 | [C][C][=Branch1][=Branch2][=C][N][C][=C][N][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][C][O][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][S] | CC(=Cn1ccnn1)C3=O.N13CC8(O)C1.c16ccon1.C4(=O)C5.C78.N47.O56 |
ZINCq4000004Y5eN | 26 | -1 | CC(=O)C=CC(=O)N1CC2(C[C@H](NC(=O)CN3C(=O)CNC3=O)CO2)C1 | [C][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][O][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C][O][Ring1][S][C][Ring2][Ring1][Ring1] | N14CC2(CC6CO2)C1.N18C(=O)CNC1=O.CC(=O)C=7.C=7C4=O.C5(=O)C8.N56 |
ZINCq4000004Yahc | 26 | -1 | CC(=O)N(C)CC(=O)N1CCCC[C@H]1CNC(=O)CNS(=O)(=O)N(C)C | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | N13CCCCC18.N7S(=O)(=O)N(C)C.C5C3=O.C4(=O)C7.CC2=O.N25C.C68.N46 |
ZINCq4000004YeSE | 26 | -1 | CC(=O)N(C)CC(=O)NC[C@H](NC(=O)C[C@H]1NC(=O)NC1=O)C(C)(C)C | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][Branch1][C][C][Branch1][C][C][C] | C6C7C(C)(C)C.C18NC(=O)NC1=O.C5C3=O.C4(=O)C8.CC2=O.N25C.N36.N47 |
ZINCq4000004YoC2 | 26 | -1 | CC(=O)N1CCC(C(=O)NCC2(O)CN(C(=O)c3cncn3C)C2)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][#Branch1] | N14CCC9CC1.C1%10(O)CN6C1.c18cncn1C.CC4=O.C59=O.C68=O.N57.C7%10 |
ZINCq4000004Ysmd | 26 | -1 | CC(=O)N1CCC[C@H]1C(=O)N1CC(O)(CCNC(=O)CN(C)C(N)=O)C1 | [C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][N][=O][C][Ring1][S] | N12CCCC18.N13CC9(O)C1.C4(=O)C7.CC2=O.C38=O.C9C6.N57C.C5(N)=O.N46 |
ZINCq4000004YwGF | 26 | -1 | CC(=O)N1CSC[C@H]1C(=O)N1CCSC[C@H]1CCNC(=O)CS(N)(=O)=O | [C][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][S][C][C@H1][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][S][Branch1][C][N][=Branch1][C][=O][=O] | N13CCSCC17.C4(=O)CS(N)(=O)=O.N12CSCC16.CC2=O.C36=O.C7C5.N45 |
ZINCq4000004YBmW | 26 | -1 | CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]1COCCN(c2nnc(CO)s2)C1 | [C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][O][C][C][N][Branch1][N][C][=N][N][=C][Branch1][Ring1][C][O][S][Ring1][#Branch1][C][Ring1][=C] | C16COCCN5C1.N13CC(O)CC17.c15nnc8s1.CC3=O.C47=O.N46.C8O |
ZINCq4000004YGlK | 26 | -1 | CC(=O)NCC(=O)N1CCN(C(=O)[C@@H]2CO[C@@H]3COC[C@H]32)C[C@@H]1CCO | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][C][O][C@@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][Branch2][C][C@@H1][Ring1][S][C][C][O] | N15CCN6CC19.C18COC2COCC12.C7C5=O.CC4=O.C68=O.C9CO.N47 |
ZINCq4000004YMbS | 26 | -1 | CC(=O)NCC(=O)NCC(=O)N(C)[C@H](C)CNC(=O)[C@H](C)[C@H]1CCOC1 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@H1][C][C][O][C][Ring1][Branch1] | C5(=O)C%10C.C1%10CCOC1.C6C3=O.C7C4=O.C8(C)C9.CC2=O.N48C.N26.N37.N59 |
ZINCq4000004YQDq | 26 | -1 | CC(=O)NCC(=O)NCC(=O)NCC1(O)CN(C(=O)c2ccc(F)s2)C1 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][S][Ring1][=Branch1][C][Ring1][=N] | C1%11(O)CN6C1.c1%10ccc(F)s1.C7C4=O.C8C5=O.CC3=O.C6%10=O.N37.N48.N59.C9%11 |
ZINCq4000004YUDJ | 26 | -1 | CC(=O)NCC(=O)NCC(=O)N[C@@](C)(CNC(=O)[C@H]1C[C@@H](O)C1)C1CC1 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1] | C93(C)C%10.C1%11CC(O)C1.C7C4=O.C8C5=O.CC2=O.C6%11=O.C13CC1.N27.N48.N59.N6%10 |
ZINCq4000004Z34a | 26 | -1 | CC(=O)NCC(=O)N[C@]1(C)CCN(C(=O)[C@@H]2CCc3nnnn3CC2)C1 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][C][Ring2][Ring1][C] | C19CCc2nnnn2CC1.C18(C)CCN6C1.C7C5=O.CC4=O.C69=O.N47.N58 |
ZINCq4000004Z80f | 26 | -1 | CC(=O)NCCC(=O)N1C[C@@]2(CNC(=O)Cc3ccn(C)n3)C[C@H]1CO2 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C@@][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C@H1][Ring1][S][C][O][Ring1][S] | N15CC29CC1CO2.c1%10ccn(C)n1.C7CC5=O.C6(=O)C%10.CC4=O.N47.C89.N68 |
ZINCq4000004ZbpE | 26 | -1 | CC(=O)NCCC(=O)N[C@@]1(CF)CCN(C(=O)CCc2nc(O)n[nH]2)C1 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C@@][Branch1][Ring1][C][F][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][C][Ring1][P] | C179CCN5C1.c18nc(O)n[nH]1.C6CC4=O.C5(=O)CC8.CC3=O.N36.N47.C9F |
ZINCq4000004ZfUQ | 26 | -1 | CC(=O)N[C@@H](C)C(=O)N1CCC(O)([C@H](C)NC(=O)C2CS(=O)(=O)C2)CC1 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N14CCC9(O)CC1.C18CS(=O)(=O)C1.C6(C)C4=O.CC3=O.C79C.C58=O.N36.N57 |
ZINCq4000004Zk1p | 26 | -1 | CC(=O)N[C@@H](COC(C)C)C(=O)N1CC[C@@H]1CNC(=O)CSCC(N)=O | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][S][C][C][Branch1][C][N][=O] | C8(C6)C4=O.N14CCC13.C5(=O)C%10.C%11C(N)=O.CC2=O.C7(C)C.N28.O67.C93.N59.S%10%11 |
ZINCq4000004ZoMq | 26 | -1 | CC(=O)N[C@H](C)C(=O)N1CCN(C)C[C@H]1CNC(=O)[C@H](C)n1cncn1 | [C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1] | N13CCN(C)CC18.C5(C)C3=O.C4(=O)C7C.n17cncn1.CC2=O.N25.C68.N46 |
ZINCq4000004Zsr9 | 26 | -1 | CC(=O)N[C@H](C)C(=O)NC[C@H](NC(=O)[C@H](O)CCn1cncn1)C(C)C | [C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][C][C] | C4(=O)C(O)CC8.C6C7C(C)C.C5(C)C3=O.n18cncn1.CC2=O.N25.N36.N47 |
ZINCq4000004Zx32 | 26 | -1 | CC(=O)OC(C)(C)C(=O)N1CC(C)(NC(=O)c2cn(C)c(=O)nc2O)C1 | [C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][Branch2][O][C][Ring1][P] | c18cn(C)c(=O)nc1O.C6(C)(C)C4=O.N14CC7(C)C1.CC3=O.C58=O.O36.N57 |
ZINCq4000004ZBIw | 26 | -1 | CC(=O)OCC(=O)N1CC[C@H](NC(=O)CN2CCC(=O)NC2=O)C1(C)C | [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][P][Branch1][C][C][C] | N14CCC7C1(C)C.N18CCC(=O)NC1=O.C6C4=O.C5(=O)C8.CC3=O.O36.N57 |
ZINCq4000004ZGny | 26 | -1 | CC(=O)OCCCC(=O)NC[C@H]1CCN1C(=O)c1cn(C)c(=O)nc1O | [C][C][=Branch1][C][=O][O][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][Branch2][O] | c17cn(C)c(=O)nc1O.C5CCC3=O.C18CCN14.CC2=O.C47=O.O25.N36.C68 |
ZINCq4000004ZORw | 26 | -1 | CC(C)(C(=O)NC[C@H](O)CNC(=O)c1ncccc1N)N1CCOCC1 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][N][C][C][O][C][C][Ring1][=Branch1] | c17ncccc1N.CC4(C)C2=O.N14CCOCC1.C5C(O)C6.C37=O.N25.N36 |
ZINCq4000004ZU9I | 26 | -1 | CC(C)(C)CC(=O)NCC(=O)N1CC[C@H]1CNC(=O)[C@H](CO)NC(N)=O | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][Branch1][C][N][=O] | CC(C)(C)CC2=O.C4(=O)C8CO.N13CCC19.C6C3=O.C5(N)=O.N26.C79.N47.N58 |
ZINCq4000004ZYCk | 26 | -1 | CC(C)(C)[C@@]1(CNC(=O)CS(N)(=O)=O)CCN(C(=O)[C@@H]2CNC(=O)N2)C1 | [C][C][Branch1][C][C][Branch1][C][C][C@@][Branch1][S][C][N][C][=Branch1][C][=O][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | C178CCN4C1.C3(=O)CS(N)(=O)=O.C16CNC(=O)N1.CC7(C)C.C46=O.C58.N35 |
ZINCq4000005032H | 26 | -1 | CC(C)(CCCO)C(=O)N1CCOC2(CN(C(=O)CCS(N)(=O)=O)C2)C1 | [C][C][Branch1][C][C][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring1][=Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][N][C][Ring1][P] | N13CCOC2(C1)CN4C2.CC(C)(CCCO)C3=O.C4(=O)CCS(N)(=O)=O |
ZINCq400000508rQ | 26 | -1 | CC(C)(F)C(=O)N[C@@H]1COC2(C1)CN(C(=O)[C@H]1CS(=O)(=O)CC(=O)N1)C2 | [C][C][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][N][C@@H1][C][O][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][Ring1][S] | C15COC2(C1)CN4C2.C16CS(=O)(=O)CC(=O)N1.CC(C)(F)C3=O.C46=O.N35 |
ZINCq40000050cVA | 26 | -1 | CC(C)(O)C(=O)N1[C@H]2CC[C@H]1CN(C(=O)[C@@H]1CS(=O)(=O)CC(=O)N1)CC2 | [C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | N13C2CCC1CN4CC2.C15CS(=O)(=O)CC(=O)N1.CC(C)(O)C3=O.C45=O |
ZINCq40000050hgV | 26 | -1 | CC(C)(O)[C@H](F)C(=O)N1CC[C@H](N2CCN(C(=O)[C@H]3CC(=O)N3)CC2)C1 | [C][C][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Ring1][Branch1][C][C][Ring1][=N][C][Ring2][Ring1][C] | CC(C)(O)C(F)C4=O.N16CCN5CC1.N14CCC6C1.C17CC(=O)N1.C57=O |
ZINCq40000050lF9 | 26 | -1 | CC(C)C(=O)N[C@@H](CO)C(=O)NC1(CO)CN(C(=O)[C@@H](C)CN(C)C)C1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][=C] | C5(CO)C3=O.C168CN4C1.C4(=O)C(C)C7.CC(C)C2=O.N7(C)C.N25.N36.C8O |
ZINCq40000050qiF | 26 | -1 | CC(C)CCC(=O)NCC(=O)N[C@H](C)CNC(=O)c1cnc(O)nc1O | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O] | c18cnc(O)nc1O.CC(C)CCC2=O.C5C3=O.C6(C)C7.C48=O.N25.N36.N47 |
ZINCq40000050ulU | 26 | -1 | CC(C)C[C@@H](C(N)=O)C(=O)NC[C@H]1CN(C)CCN1C(=O)[C@H]1CC(=O)N1 | [C][C][Branch1][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Ring1][Branch1] | CC(C)CC(C2=O)C(N)=O.C16CN(C)CCN13.C15CC(=O)N1.C35=O.N24.C46 |
ZINCq40000050zJD | 26 | -1 | CC(C)Cn1cc(C(=O)NC2(CO)CN(C(=O)[C@H](C)S(N)(=O)=O)C2)cn1 | [C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] | C4(=O)C(C)S(N)(=O)=O.n17cc6cn1.C158CN4C1.CC(C)C7.C36=O.N35.C8O |
ZINCq40000050EbZ | 26 | -1 | CC(C)N1CCO[C@H](C(=O)N[C@@H](C)C2(O)CN(C(=O)C=CC(N)=O)C2)C1 | [C][C][Branch1][C][C][N][C][C][O][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][O][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=O][C][Ring1][N][C][Ring2][Ring1][#Branch1] | N15CCOC7C1.C19(O)CN4C1.C4(=O)C=8.C=8C(N)=O.CC5C.C37=O.C69C.N36 |
ZINCq40000050Jl8 | 26 | -1 | CC(C)NC(=O)C(=O)NC1(CNC(=O)[C@H]2CCC(=O)NC2)CCOCC1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][C][O][C][C][Ring1][P] | C17%10CCOCC1.C19CCC(=O)NC1.C3(=O)C4=O.CC6C.C59=O.N36.N47.C8%10.N58 |
ZINCq40000050OK2 | 26 | -1 | CC(C)NC(=O)NC(=O)[C@H](C)N1CC[C@H](NC(=O)[C@H]2CN(C)C(=O)N2)C1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][#C] | C1%10CN(C)C(=O)N1.N18CCC9C1.C5(=O)C8C.CC7C.C34=O.C6%10=O.N37.N45.N69 |
ZINCq40000050T0S | 26 | -1 | CC(C)S(=O)(=O)CC(=O)NC1CC(CNC(=O)C[C@@H]2CC(=O)NC2=O)C1 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][Ring1][S] | CC(C)S(=O)(=O)CC3=O.C18CC(=O)NC1=O.C16CC7C1.C4(=O)C8.N36.C57.N45 |
ZINCq40000050X5O | 26 | -1 | CC(C)[C@@H](CCNC(=O)CCn1ccnn1)NC(=O)Cn1nnc(=N)[nH]1 | [C][C][Branch1][C][C][C@@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][N][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][=Branch1][C][=N][NH1][Ring1][=Branch1] | CC(C)C4CC5.n17nnc(=N)[nH]1.C2(=O)CC6.n16ccnn1.C3(=O)C7.N25.N34 |
ZINCq4000005129c | 26 | -1 | CC(C)[C@@H](CNC(=O)[C@H]1CCN(CCO)C(=O)C1)NC(=O)C=CC(N)=O | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=O] | C16CCN8C(=O)C1.CC(C)C4C5.C3(=O)C=7.C=7C(N)=O.C26=O.C8CO.N25.N34 |
ZINCq400000516Q5 | 26 | -1 | CC(C)[C@@H](NC(N)=O)C(=O)N[C@H](C)CNC(=O)Cn1nnnc1C1CC1 | [C][C][Branch1][C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1] | CC(C)C5C3=O.n18nnnc19.C6(C)C7.C4(=O)C8.C2(N)=O.C19CC1.N25.N36.N47 |
ZINCq40000051exd | 26 | -1 | CC(C)[C@@H](O)C(=O)N1C[C@H](NC(=O)CCS(N)(=O)=O)CC12CCOCC2 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][=C][C][C][O][C][C][Ring1][=Branch1] | N13CC5CC12CCOCC2.C4(=O)CCS(N)(=O)=O.CC(C)C(O)C3=O.N45 |
ZINCq40000051k6n | 26 | -1 | CC(C)[C@H](CCN(C)C(=O)[C@H](CO)NC(N)=O)NC(=O)CCS(C)(=O)=O | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | C3(=O)CCS(C)(=O)=O.CC(C)C4CC5.C1(=O)C6CO.N15C.C2(N)=O.N26.N34 |
ZINCq40000051oBu | 26 | -1 | CC(C)[C@H](CNC(=O)[C@H]1CCN2CCOC[C@H]12)NC(=O)[C@H]1CNC(=O)N1 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][N][C][C][O][C][C@H1][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1] | C18CCN2CCOCC12.CC(C)C5C6.C17CNC(=O)N1.C38=O.C47=O.N36.N45 |
ZINCq40000051t4j | 26 | -1 | CC(C)[C@H](NC(N)=O)C(=O)N1Cc2nccn2C[C@@H](NC(=O)[C@H](C)O)C1 | [C][C][Branch1][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][Ring1][S] | N14Cc2nccn2CC7C1.CC(C)C6C4=O.C5(=O)C(C)O.C3(N)=O.N36.N57 |
ZINCq40000051xoO | 26 | -1 | CC(C)[C@H](NC=O)C(=O)N[C@H]1CC[C@H](NC(=O)CCNC(=O)CO)CC1 | [C][C][Branch1][C][C][C@H1][Branch1][Ring2][N][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][O][C][C][Ring1][S] | CC(C)C5C2=O.C17CCC8CC1.C3(=O)CC6.C4(=O)CO.N5C=O.N27.N38.N46 |
ZINCq40000051BV8 | 26 | -1 | CC(C)[C@H](O)C(=O)NCCOCCCNC(=O)C1(CS(C)(=O)=O)COC1 | [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][O][C][Ring1][=Branch2] | CC(C)C(O)C2=O.C189COC1.C9S(C)(=O)=O.C5CC7.C6C4.C38=O.N26.O45.N37 |
ZINCq40000051G0p | 26 | -1 | CC(C)[C@](C)(O)C(=O)N1CC(CO)(NC(=O)c2ccc(C(N)=O)cn2)C1 | [C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][Ring1][=Branch2][C][Ring2][Ring1][C] | CC(C)C(C)(O)C3=O.c16ccc7cn1.N13CC58C1.C46=O.C7(N)=O.C8O.N45 |
ZINCq40000051JYN | 26 | -1 | CC(C)n1c(O)nc(N2C[C@@H]3C(CNC(=O)[C@H]4CC(=O)N4)[C@H]3C2)cc1=O | [C][C][Branch1][C][C][N][C][Branch1][C][O][=N][C][Branch2][Ring1][N][N][C][C@@H1][C][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Ring1][Branch1][C@H1][Ring1][N][C][Ring1][#C][=C][C][Ring2][Ring1][=Branch1][=O] | n19c(O)nc7cc1=O.N17CC2C%10C2C1.C18CC(=O)N1.CC9C.C58=O.C6%10.N56 |
ZINCq40000051OK5 | 26 | -1 | CC1(C(=O)N2CC3(C[C@@H](NC(=O)CN=S(C)(C)=O)CO3)C2)CS(=O)(=O)C1 | [C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][N][=S][Branch1][C][C][Branch1][C][C][=O][C][O][Ring1][=C][C][Ring1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][=Branch2] | N14CC2(CC6CO2)C1.C5(=O)CN=S(C)(C)=O.CC17CS(=O)(=O)C1.C47=O.N56 |
ZINCq40000051TJu | 26 | -1 | CC1(C)CC(=O)N(CC(=O)NCC2(O)CN(C(=O)C[C@@H](O)C3CC3)C2)O1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][#C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][Ring1][=N][O][Ring2][Ring1][=Branch2] | CC1(C)CC(=O)N7O1.C18(O)CN5C1.C5(=O)CC9O.C7C4=O.C19CC1.N46.C68 |
ZINCq40000051XV7 | 26 | -1 | CC1(C)CN(C(=O)CCC(N)=O)C[C@H]1NC(=O)[C@@H]1CN=C2N=CNN2C1 | [C][C][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][N][=O][C][C@H1][Ring1][=N][N][C][=Branch1][C][=O][C@@H1][C][N][=C][N][=C][N][N][Ring1][Branch1][C][Ring1][=Branch2] | C16CN=C2N=CNN2C1.CC1(C)CN3CC15.C3(=O)CCC(N)=O.C46=O.N45 |
ZINCq400000522OT | 26 | -1 | CC1(C)CN(C(=O)[C@]2(O)CCSC2)C[C@@H](CNC(=O)Cn2ncnn2)O1 | [C][C][Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][S][C][Ring1][=Branch1][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][O][Ring2][Ring1][=Branch2] | CC1(C)CN3CC8O1.C16(O)CCSC1.n17ncnn1.C4(=O)C7.C36=O.C58.N45 |
ZINCq400000527bU | 26 | -1 | CC1(C)C[C@@H](NC(=O)[C@@H](CO)NC(N)=O)CN(C(=O)c2coc(O)n2)C1 | [C][C][Branch1][C][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][O][N][C][Branch1][C][N][=O][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][O][=N][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] | CC1(C)CC7CN5C1.C3(=O)C6CO.c18coc(O)n1.C4(N)=O.C58=O.N37.N46 |
ZINCq40000052ckR | 26 | -1 | CC1(C)OC[C@@H]([C@@H](O)C(=O)N2CC(O)(CNC(=O)C3=COCCO3)C2)O1 | [C][C][Branch1][C][C][O][C][C@@H1][Branch2][Ring2][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][O][C][C][O][Ring1][=Branch1][C][Ring1][#C][O][Ring2][Ring1][=Branch2] | C5(=O)C1=COCCO1.CC1(C)OCC7O1.N14CC8(O)C1.C7(O)C4=O.C68.N56 |
ZINCq40000052huO | 26 | -1 | CC1(CCC(=O)NCCC2(O)CN(C(=O)c3nc(O)[nH]c(=O)n3)C2)CC1 | [C][C][Branch2][Ring2][Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][=C][Branch1][C][O][NH1][C][=Branch1][C][=O][N][=Ring1][Branch2][C][Ring1][#C][C][C][Ring2][Ring1][=Branch2] | c17nc(O)[nH]c(=O)n1.C19(O)CN5C1.C8CC4=O.CC18CC1.C6C9.C57=O.N46 |
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