SMIRKS
[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[C:49](=[O:50])[C:51]([Br:52])([H:85])[H:86])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][C@@:58]([C:57]([N+:54]([C:53]([H:114])([H:115])[H:116])([C:55]([H:101])([H:102])[H:103])[C:56]([H:104])([H:105])[H:106])([H:112])[H:113])([O:59][H:107])[C:60]([C:61](=[O:62])[O:63][H:108])([H:109])[H:110]>>[C:49](=[O:50])([C:51]([Br:52])([H:85])[H:86])[C:58]([C:57]([N+:54]([C:53]([H:114])([H:115])[H:116])([C:55]([H:101])([H:102])[H:103])[C:56]([H:104])([H:105])[H:106])([H:112])[H:113])([O:59][H:107])[C:60]([C:61](=[O:62])[O:63][H:108])([H:109])[H:110]
Derived Operators
EVODEX.1-F49 - Elemental Balance
| P | -3 |
| O | -16 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -36 |
EVODEX.1-M7 - Mass Difference
-767.1154799999999
EVODEX.1-E548 - Reaction Operator E
[#6:4]-[#6:5](=[#8:6])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H].[#6:59]-[#6:60](-[#8:61])(-[#6:62])-[H]>>[#6:4]-[#6:5](=[#8:6])-[#6:60](-[#6:59])(-[#8:61])-[#6:62]
EVODEX.1-C115 - Reaction Operator C
[H]-[#6:1].[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:30])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#6:1]-[#6:30]
EVODEX.1-N326 - Reaction Operator N
[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:49](=[#8:50])-[#6:51])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#6@@:58](-[#6:57])(-[#8:59])-[#6:60]>>[#6:49](=[#8:50])(-[#6:51])-[#6:58](-[#6:57])(-[#8:59])-[#6:60]
EVODEX.1-Em434 - Reaction Operator Em
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[H]-[#6:58](-[#6:57])(-[#8:59])-[#6:60]>>[#6:49](=[#8:50])(-[#6:51])-[#6:58](-[#6:57])(-[#8:59])-[#6:60]
EVODEX.1-Nm388 - Reaction Operator Nm
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[H]-[#6:58](-[#6:57])(-[#8:59])-[#6:60]>>[#6:49](=[#8:50])(-[#6:51])-[#6:58](-[#6:57])(-[#8:59])-[#6:60]
Source Full Reactions
EVODEX.1-R2547
[C:1]([C:2]([C:3]([H:64])([H:65])[H:66])([C:4]([O:5][P:6](=[O:7])([O:8][H:67])[O:9][P:10](=[O:11])([O:12][H:68])[O:13][C:14]([C@@:15]1([H:69])[O:16][C@:17]([N:18]2:[C:19]([H:70]):[N:20]:[C:21]3:[C:22]([N:23]([H:71])[H:72]):[N:24]:[C:25]([H:73]):[N:26]:[C:27]:2:3)([H:74])[C@@:28]([O:29][H:75])([H:76])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:77])[O:35][H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[C@@:36]([O:37][H:84])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C:51]([Br:52])([H:85])[H:86])([H:87])[H:88])([H:89])[H:90])[H:91])([H:92])[H:93])([H:94])[H:95])[H:96])[H:97])([H:98])([H:99])[H:100].[H][C@@:58]([C:57]([N+:54]([C:53]([H:114])([H:115])[H:116])([C:55]([H:101])([H:102])[H:103])[C:56]([H:104])([H:105])[H:106])([H:112])[H:113])([O:59][H:107])[C:60]([C:61](=[O:62])[O:63][H:108])([H:109])[H:110]>>[C:49](=[O:50])([C:51]([Br:52])([H:85])[H:86])[C:58]([C:57]([N+:54]([C:53]([H:114])([H:115])[H:116])([C:55]([H:101])([H:102])[H:103])[C:56]([H:104])([H:105])[H:106])([H:112])[H:113])([O:59][H:107])[C:60]([C:61](=[O:62])[O:63][H:108])([H:109])[H:110].[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:98])([H:99])[H:100])([C:3]([H:64])([H:65])[H:66])[C:4]([O:5][P:6](=[O:7])([O:8][H:67])[O:9][P:10](=[O:11])([O:12][H:68])[O:13][C:14]([C@@:15]1([H:69])[O:16][C@:17]([N:18]2:[C:19]([H:70]):[N:20]:[C:21]3:[C:22]([N:23]([H:71])[H:72]):[N:24]:[C:25]([H:73]):[N:26]:[C:27]:2:3)([H:74])[C@@:28]([O:29][H:75])([H:76])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:77])[O:35][H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([O:37][H:84])[H:97])=[O:39])[H:96])([H:94])[H:95])([H:92])[H:93])=[O:44])[H:91])([H:89])[H:90])([H:87])[H:88]