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].[N:1](=[C:2]1:[N:3]([H:89]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:90])[C:9]([H:91])([H:92])[C:10]([C:11]([C:12]([C:13]1:[C:14]([H:93]):[C:15]([H:94]):[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:95])([H:96])[H:97])([H:98])[H:99])([C:32](=[O:33])[O:34][H:100])[H:101])[H:102])([H:103])[H:104])([H:105])[H:106])([C:35](=[O:36])[O:37][H:107])[H:108])[H:109]):[C:38]([H:110]):[C:39]:1[H:111])([H:112])[H:113])([H:114])[H:115])([H:116])[C:40]([H:117])([H:118])[N:41]2[H:119])[H:120]>>[H][N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[O:31][H:95])([H:96])[H:97])([H:98])[H:99])([C:32](=[O:33])[O:34][H:100])[H:101])[H:102].[N:1](=[C:2]1:[N:3]([H:89]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:90])[C:9]([H:91])([H:92])[C:10]([C:11]([C:12]([C:13]1:[C:14]([H:93]):[C:15]([H:94]):[C:16]([C:17](=[O:18])[N:19]([C@@:20]([C:21]([C:22]([C:23](=[O:24])[O:63][H:78])([H:103])[H:104])([H:105])[H:106])([C:35](=[O:36])[O:37][H:107])[H:108])[H:109]):[C:38]([H:110]):[C:39]:1[H:111])([H:112])[H:113])([H:114])[H:115])([H:116])[C:40]([H:117])([H:118])[N:41]2[H:119])[H:120]
Derived Operators
EVODEX.1-F110 - Elemental Balance
| P | -2 |
| O | -9 |
| C | -10 |
| N | -5 |
| H | -13 |
EVODEX.1-M63 - Mass Difference
-409.01899
EVODEX.1-E695 - Reaction Operator E
[#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])(-[#8:40]-[H:55])-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:2]-[#6:3](=[#8:4])-[#7:5](-[#6@:6])-[H:78]>>[#6:2]-[#6:3](=[#8:4])-[#8:40]-[H:55].[#7:5](-[#6@:6])(-[H:78])-[H]
EVODEX.1-C799 - Reaction Operator C
[#6:17]-[#7:19].[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])-[#8:48]>>[#6:17]-[#8:48].[H]-[#7:19]
EVODEX.1-N1010 - Reaction Operator N
[#6:16]-[#6:17](=[#8:18])-[#7:19](-[#6@@:20])-[H:74].[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])-[#8:48]-[H:88]>>[#6:16]-[#6:17](=[#8:18])-[#8:48]-[H:88].[H]-[#7:19](-[#6@@:20])-[H:74]
EVODEX.1-Em799 - Reaction Operator Em
[#6:16]-[#6:17](=[#8:18])-[#7:19]-[#6:20].[#8]-[#15](=[#8])(-[#8])-[#8:48]>>[#6:16]-[#6:17](=[#8:18])-[#8:48].[H]-[#7:19]-[#6:20]
EVODEX.1-Nm715 - Reaction Operator Nm
[#6:16]-[#6:17](=[#8:18])-[#7:19]-[#6:20].[#8]-[#15](=[#8])(-[#8])-[#8:48]>>[#6:16]-[#6:17](=[#8:18])-[#8:48].[H]-[#7:19]-[#6:20]
Source Full Reactions
EVODEX.1-R7614
[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])[C:9]([H:91])([H:92])[C:10]([C:11]([C:12]([C:13]1:[C:14]([H:93]):[C:15]([H:94]):[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:95])([H:96])[H:97])([H:98])[H:99])([C:32](=[O:33])[O:34][H:100])[H:101])[H:102])([H:103])[H:104])([H:105])[H:106])([C:35](=[O:36])[O:37][H:107])[H:108])[H:109]):[C:38]([H:110]):[C:39]:1[H:111])([H:112])[H:113])([H:114])[H:115])([H:116])[C:40]([H:117])([H:118])[N:41]2[H:119])[H:120].[H][O:71][P:70](=[O:69])([O:72][H:122])[O:73][H:123]>>[H][N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[O:31][H:95])([H:96])[H:97])([H:98])[H:99])([C:32](=[O:33])[O:34][H:100])[H:101])[H:102].[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:122])[O:73][H:123])([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])[C:9]([H:91])([H:92])[C:10]([C:11]([C:12]([C:13]1:[C:14]([H:93]):[C:15]([H:94]):[C:16]([C:17](=[O:18])[N:19]([C@@:20]([C:21]([C:22]([C:23](=[O:24])[O:63][H:78])([H:103])[H:104])([H:105])[H:106])([C:35](=[O:36])[O:37][H:107])[H:108])[H:109]):[C:38]([H:110]):[C:39]:1[H:111])([H:112])[H:113])([H:114])[H:115])([H:116])[C:40]([H:117])([H:118])[N:41]2[H:119])[H:120]