| Properties | Image |
|---|
| MNX_ID | MNXM1130173 |
 |
| reference | keggD:D11835 |
| formula | C34H36Cl2F12N12O8 |
| global charge | 0 |
| mol weight | 1039.62 |
| InChIKey | YOUTVRFNJAAFNS-DLVAHKFUSA-N |
| InChI | InChI=1S/2C14H13ClF6N6.C6H8O7.H2O/c2*1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21;7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*3-7H,1-2H3,(H2,22,23,25,26,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/t2*6-,7-;;/m11../s1 |
| SMILES | C[C@@H](NC1=NC(N[C@H](C)C(F)(F)F)=NC(C2=NC(Cl)=CC=C2)=N1)C(F)(F)F.C[C@@H](NC1=NC(N[C@H](C)C(F)(F)F)=NC(C2=NC(Cl)=CC=C2)=N1)C(F)(F)F.O.O=C(O)CC(O)(CC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/2C14H13ClF6N6.C6H8O7.H2O/c2*1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21;7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*3-7H,1-2H3,(H2,22,23,25,26,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/t2*6-,7-;;/m11../s1 |
 |
| SMILES (mnx) | [CH2:55]([C:57](=[O:61])[OH:62])[C:60]([CH2:56][C:58](=[O:63])[OH:64])([C:59](=[O:65])[OH:66])[OH:67].[CH3:1][C@H:6]([C:13]([F:16])([F:17])[F:18])[N:22]=[C:11]1[N:25]=[C:10]([C:8]2=[N:24][C:9]([Cl:15])=[CH:5][CH:3]=[CH:4]2)[NH:26][C:12](=[N:23][C@H:7]([CH3:2])[C:14]([F:19])([F:20])[F:21])[NH:27]1.[CH3:28][C@H:33]([C:40]([F:43])([F:44])[F:45])[N:49]=[C:38]1[N:52]=[C:37]([C:35]2=[N:51][C:36]([Cl:42])=[CH:32][CH:30]=[CH:31]2)[NH:53][C:39](=[N:50][C@H:34]([CH3:29])[C:41]([F:46])([F:47])[F:48])[NH:54]1.[OH2:68] |
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