SMIRKS
[H]OP(=O)(O[H])O[P:66]([O:65][P:62]([O:61][C:60]([C@@:59]1([H:96])[O:58][C@:57]([N:56]2:[C:52]3:[N:51]:[C:50]([H:87]):[N:49]:[C:48]([N:47]([H:101])[H:102]):[C:53]:3:[N:54]:[C:55]:2[H:88])([H:89])[C@@:76]([O:77][H:99])([H:100])[C@@:74]1([O:75][H:97])[H:98])([H:94])[H:95])(=[O:63])[O:64][H:90])(=[O:67])[O:68][H:91].[N:1](=[C:2]1:[N:3]([H:103]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:104])[N:9]([H:105])[C@:10]([C:11]([N:12]([C:13]1:[C:14]([H:106]):[C:15]([H:107]):[C:16]([C:17](=[O:18])[N:19]([C:20]([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27](=[O:28])[O:29][H:108])([H:109])[H:110])([H:111])[H:112])([C:30](=[O:31])[O:32][H:113])[H:114])[H:115])([H:116])[H:117])[H:118]):[C:33]([H:119]):[C:34]:1[H:120])[H:121])([H:122])[H:123])([H:124])[C:35]([H:125])([H:126])[N:36]2[H:127])[H:128]>>[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:27]([C:26]([C:25]([C@:24]([N:23]([C:21]([C:20]([N:19]([C:17]([C:16]1:[C:15]([H:107]):[C:14]([H:106]):[C:13]([N:12]([C:11]([C@:10]2([H:124])[N:9]([H:105])[C:5]3:[C:4](:[N:3]([H:103]):[C:2](=[N:1][H:128]):[N:8]([H:104]):[C:6]:3=[O:7])[N:36]([H:127])[C:35]2([H:125])[H:126])([H:122])[H:123])[H:121]):[C:34]([H:120]):[C:33]:1[H:119])=[O:18])[H:118])([H:116])[H:117])=[O:22])[H:115])([C:30](=[O:31])[O:32][H:113])[H:114])([H:111])[H:112])([H:109])[H:110])=[O:28].[O:29]([P:66]([O:65][P:62]([O:61][C:60]([C@@:59]1([H:96])[O:58][C@:57]([N:56]2:[C:52]3:[N:51]:[C:50]([H:87]):[N:49]:[C:48]([N:47]([H:101])[H:102]):[C:53]:3:[N:54]:[C:55]:2[H:88])([H:89])[C@@:76]([O:77][H:99])([H:100])[C@@:74]1([O:75][H:97])[H:98])([H:94])[H:95])(=[O:63])[O:64][H:90])(=[O:67])[O:68][H:91])[H:108]
Derived Operators
EVODEX.1-F416 - Elemental Balance
| P | -1 |
| C | 5 |
| N | 1 |
| H | 6 |
EVODEX.1-M161 - Mass Difference
49.07628
EVODEX.1-E1225 - Reaction Operator E
[#6:27](-[#6@@:25])(=[#8:28])-[#8:29]-[H:87].([#8:58]-[#15:59](=[#8:60])(-[#8:61])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:68]-[#6@@:67](-[#6@@:52])(-[H:116])-[#6@:69](-[#6@:50])(-[#8:70])-[H:118])>>[#6:27](-[#6@@:25])(=[#8:28])-[#7](-[#6@@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].([#8:29](-[#15:59](-[#8:58])(=[#8:60])-[#8:61])-[H:87].[#8:70]-[#6@:69](-[#6@:50])(-[H:118])-[#6@@:67](-[#6@@:52])(-[#8:68])-[H:116])
EVODEX.1-C1153 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:66].([#6:27]-[#8:29].[#6@@:24])>>([H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:27].[#6@:24]).[#8:29]-[#15:66]
EVODEX.1-N1429 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:66](-[#8:65])(=[#8:67])-[#8:68].[#7:23]-[#6@@:24](-[#6:25]-[#6:26]-[#6:27](=[#8:28])-[#8:29]-[H:108])(-[#6:30])-[H:114]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:27](-[#6:26]-[#6:25]-[#6@:24](-[#7:23])(-[#6:30])-[H:114])=[#8:28].[#8:29](-[#15:66](-[#8:65])(=[#8:67])-[#8:68])-[H:108]
EVODEX.1-Em25 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Nm25 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7655
[H][N:37]([C@@:38]([C:39]([C:40]([C:41](=[O:42])[O:43][H:78])([H:79])[H:80])([H:81])[H:82])([C:44](=[O:45])[O:46][H:83])[H:84])[H:85].[N:47]([C:48]1:[N:49]:[C:50]([H:87]):[N:51]:[C:52]2:[C:53]:1:[N:54]:[C:55]([H:88]):[N:56]:2[C@:57]1([H:89])[O:58][C@@:59]([C:60]([O:61][P:62](=[O:63])([O:64][H:90])[O:65][P:66](=[O:67])([O:68][H:91])[O:69][P:70](=[O:71])([O:72][H:92])[O:73][H:93])([H:94])[H:95])([H:96])[C@:74]([O:75][H:97])([H:98])[C@:76]1([O:77][H:99])[H:100])([H:101])[H:102].[N:1](=[C:2]1:[N:3]([H:103]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:104])[N:9]([H:105])[C@:10]([C:11]([N:12]([C:13]1:[C:14]([H:106]):[C:15]([H:107]):[C:16]([C:17](=[O:18])[N:19]([C:20]([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27](=[O:28])[O:29][H:108])([H:109])[H:110])([H:111])[H:112])([C:30](=[O:31])[O:32][H:113])[H:114])[H:115])([H:116])[H:117])[H:118]):[C:33]([H:119]):[C:34]:1[H:120])[H:121])([H:122])[H:123])([H:124])[C:35]([H:125])([H:126])[N:36]2[H:127])[H:128]>>[N:1](=[C:2]1:[N:3]([H:103]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:104])[N:9]([H:105])[C@:10]([C:11]([N:12]([C:13]1:[C:14]([H:106]):[C:15]([H:107]):[C:16]([C:17](=[O:18])[N:19]([C:20]([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27](=[O:28])[N:37]([C@@:38]([C:39]([C:40]([C:41](=[O:42])[O:43][H:78])([H:79])[H:80])([H:81])[H:82])([C:44](=[O:45])[O:46][H:83])[H:84])[H:85])([H:109])[H:110])([H:111])[H:112])([C:30](=[O:31])[O:32][H:113])[H:114])[H:115])([H:116])[H:117])[H:118]):[C:33]([H:119]):[C:34]:1[H:120])[H:121])([H:122])[H:123])([H:124])[C:35]([H:125])([H:126])[N:36]2[H:127])[H:128].[O:29]([P:66]([O:65][P:62]([O:61][C:60]([C@@:59]1([H:96])[O:58][C@:57]([N:56]2:[C:52]3:[N:51]:[C:50]([H:87]):[N:49]:[C:48]([N:47]([H:101])[H:102]):[C:53]:3:[N:54]:[C:55]:2[H:88])([H:89])[C@@:76]([O:77][H:99])([H:100])[C@@:74]1([O:75][H:97])[H:98])([H:94])[H:95])(=[O:63])[O:64][H:90])(=[O:67])[O:68][H:91])[H:108].[H][O:69][P:70](=[O:71])([O:72][H:92])[O:73][H:93]