SMIRKS
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:63][H:78].[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:23]([C:22]([C:21]([C@:20]([N:19]([C:17]([C:16]1:[C:15]([H:92]):[C:14]([H:91]):[C:13]([N:12]([C:11]([C:10]2=[N:9][C:5]3:[C:4](:[N:3]([H:89]):[C:2](=[N:1][H:116]):[N:8]([H:90]):[C:6]:3=[O:7])[N:41]([H:115])[C:40]2([H:113])[H:114])([H:111])[H:112])[H:110]):[C:39]([H:109]):[C:38]:1[H:108])=[O:18])[H:107])([C:35](=[O:36])[O:37][H:105])[H:106])([H:103])[H:104])([H:101])[H:102])=[O:24]>>[N:1](=[C:2]1:[N:3]([H:89]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:90])[N:9]=[C:10]([C:11]([N:12]([C:13]1:[C:14]([H:91]):[C:15]([H:92]):[C:16]([C:17](=[O:18])[N:19]([C@@:20]([C:21]([C:22]([C:23](=[O:24])[O:63][H:78])([H:101])[H:102])([H:103])[H:104])([C:35](=[O:36])[O:37][H:105])[H:106])[H:107]):[C:38]([H:108]):[C:39]:1[H:109])[H:110])([H:111])[H:112])[C:40]([H:113])([H:114])[N:41]2[H:115])[H:116]
Derived Operators
EVODEX.1-F550 - Elemental Balance
| P | -2 |
| O | -13 |
| C | -15 |
| N | -6 |
| H | -22 |
EVODEX.1-M520 - Mass Difference
-556.07216
EVODEX.1-E1371 - Reaction Operator E
[#6:47](-[#6@@:45])(=[#8:48])-[#7](-[#6@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8:80]-[H:138])-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:47](-[#6@@:45])(=[#8:48])-[#8:80]-[H:138]
EVODEX.1-C1028 - Reaction Operator C
([H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:14].[#6@:11]).[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:64]>>([#6:14]-[#8:64].[#6@@:11])
EVODEX.1-N1282 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:14](-[#6:13]-[#6:12]-[#6@:11](-[#7:10])(-[#6:26])-[H:90])=[#8:15].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:64]-[H:107]>>[#7:10]-[#6@@:11](-[#6:12]-[#6:13]-[#6:14](=[#8:15])-[#8:64]-[H:107])(-[#6:26])-[H:90]
EVODEX.1-Em801 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:41](-[#6:40])=[#8:42].[#8]-[#15](=[#8])(-[#8])-[#8:90]>>[#6:40]-[#6:41](=[#8:42])-[#8:90]
EVODEX.1-Nm717 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:41](-[#6:40])=[#8:42].[#8]-[#15](=[#8])(-[#8])-[#8:90]>>[#6:40]-[#6:41](=[#8:42])-[#8:90]
Source Full Reactions
EVODEX.1-R7633
[N:42]([C:43]1:[N:44]:[C:45]([H:74]):[N:46]:[C:47]2:[C:48]:1:[N:49]:[C:50]([H:75]):[N:51]:2[C@:52]1([H:76])[O:53][C@@:54]([C:55]([O:56][P:57](=[O:58])([O:59][H:77])[O:60][P:61](=[O:62])([O:63][H:78])[O:64][H:79])([H:80])[H:81])([H:82])[C@:65]([O:66][H:83])([H:84])[C@:67]1([O:68][H:85])[H:86])([H:87])[H:88].[N:1](=[C:2]1:[N:3]([H:89]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:90])[N:9]=[C:10]([C:11]([N:12]([C:13]1:[C:14]([H:91]):[C:15]([H:92]):[C:16]([C:17](=[O:18])[N:19]([C@@:20]([C:21]([C:22]([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[O:31][H:93])([H:94])[H:95])([H:96])[H:97])([C:32](=[O:33])[O:34][H:98])[H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([C:35](=[O:36])[O:37][H:105])[H:106])[H:107]):[C:38]([H:108]):[C:39]:1[H:109])[H:110])([H:111])[H:112])[C:40]([H:113])([H:114])[N:41]2[H:115])[H:116].[H][O:71][P:70](=[O:69])([O:72][H:118])[O:73][H:119]>>[H][N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[O:31][H:93])([H:94])[H:95])([H:96])[H:97])([C:32](=[O:33])[O:34][H:98])[H:99])[H:100].[N:42]([C:43]1:[N:44]:[C:45]([H:74]):[N:46]:[C:47]2:[C:48]:1:[N:49]:[C:50]([H:75]):[N:51]:2[C@:52]1([H:76])[O:53][C@@:54]([C:55]([O:56][P:57](=[O:58])([O:59][H:77])[O:60][P:61](=[O:62])([O:64][H:79])[O:71][P:70](=[O:69])([O:72][H:118])[O:73][H:119])([H:80])[H:81])([H:82])[C@:65]([O:66][H:83])([H:84])[C@:67]1([O:68][H:85])[H:86])([H:87])[H:88].[N:1](=[C:2]1:[N:3]([H:89]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:90])[N:9]=[C:10]([C:11]([N:12]([C:13]1:[C:14]([H:91]):[C:15]([H:92]):[C:16]([C:17](=[O:18])[N:19]([C@@:20]([C:21]([C:22]([C:23](=[O:24])[O:63][H:78])([H:101])[H:102])([H:103])[H:104])([C:35](=[O:36])[O:37][H:105])[H:106])[H:107]):[C:38]([H:108]):[C:39]:1[H:109])[H:110])([H:111])[H:112])[C:40]([H:113])([H:114])[N:41]2[H:115])[H:116]