SMIRKS
[N:11]([C:12]1:[N:13]:[C:14]2:[N:15]([H:73]):[C:16]([H:74]):[C:17]([C:18]([C:19]([C:20]3:[C:21]([H:75]):[C:22]([H:76]):[C:23]([C:24](=[O:25])[N:26]([C@@:27]([C:28]([C:29]([C:30](=[O:31])[O:32][H:77])([H:78])[H:79])([H:80])[H:81])([C:33](=[O:34])[O:35][H:82])[H:83])[H:84]):[C:36]([H:85]):[C:37]:3[H:86])([H:87])[H:88])([H:89])[H:90]):[C:38]:2:[C:39](=[O:40]):[N:41]:1[H:91])([H:92])[H:93].[H]OP(=O)(O[H])O[P:61]([O:60][P:57]([O:56][C:55]([C@@:54]1([H:112])[O:53][C@:52]([N:51]2:[C:47]3:[N:46]:[C:45]([H:103]):[N:44]:[C:43]([N:42]([H:117])[H:118]):[C:48]:3:[N:49]:[C:50]:2[H:104])([H:105])[C@@:71]([O:72][H:115])([H:116])[C@@:69]1([O:70][H:113])[H:114])([H:110])[H:111])(=[O:58])[O:59][H:106])(=[O:62])[O:63][H:107]>>[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:33]([C@@:27]([N:26]([C:24]([C:23]1:[C:22]([H:76]):[C:21]([H:75]):[C:20]([C:19]([C:18]([C:17]2:[C:16]([H:74]):[N:15]([H:73]):[C:14]3:[N:13]:[C:12]([N:11]([H:92])[H:93]):[N:41]([H:91]):[C:39](=[O:40]):[C:38]:3:2)([H:89])[H:90])([H:87])[H:88]):[C:37]([H:86]):[C:36]:1[H:85])=[O:25])[H:84])([C:28]([C:29]([C:30](=[O:31])[O:32][H:77])([H:78])[H:79])([H:80])[H:81])[H:83])=[O:34].[O:35]([P:61]([O:60][P:57]([O:56][C:55]([C@@:54]1([H:112])[O:53][C@:52]([N:51]2:[C:47]3:[N:46]:[C:45]([H:103]):[N:44]:[C:43]([N:42]([H:117])[H:118]):[C:48]:3:[N:49]:[C:50]:2[H:104])([H:105])[C@@:71]([O:72][H:115])([H:116])[C@@:69]1([O:70][H:113])[H:114])([H:110])[H:111])(=[O:58])[O:59][H:106])(=[O:62])[O:63][H:107])[H:82]
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-C1151 - Reaction Operator C
[#6:10]-[#8:12].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:42]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:10].[#8:12]-[#15:42]
EVODEX.1-N1427 - Reaction Operator N
[#6:10](-[#6@@:5])(=[#8:11])-[#8:12]-[H:57].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:42](-[#8:41])(=[#8:43])-[#8:44]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:10](-[#6@@:5])=[#8:11].[#8:12](-[#15:42](-[#8:41])(=[#8:43])-[#8:44])-[H:57]
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-R7628
[N:11]([C:12]1:[N:13]:[C:14]2:[N:15]([H:73]):[C:16]([H:74]):[C:17]([C:18]([C:19]([C:20]3:[C:21]([H:75]):[C:22]([H:76]):[C:23]([C:24](=[O:25])[N:26]([C@@:27]([C:28]([C:29]([C:30](=[O:31])[O:32][H:77])([H:78])[H:79])([H:80])[H:81])([C:33](=[O:34])[O:35][H:82])[H:83])[H:84]):[C:36]([H:85]):[C:37]:3[H:86])([H:87])[H:88])([H:89])[H:90]):[C:38]:2:[C:39](=[O:40]):[N:41]:1[H:91])([H:92])[H:93].[H][N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:94])([H:95])[H:96])([H:97])[H:98])([C:8](=[O:9])[O:10][H:99])[H:100])[H:101].[N:42]([C:43]1:[N:44]:[C:45]([H:103]):[N:46]:[C:47]2:[C:48]:1:[N:49]:[C:50]([H:104]):[N:51]:2[C@:52]1([H:105])[O:53][C@@:54]([C:55]([O:56][P:57](=[O:58])([O:59][H:106])[O:60][P:61](=[O:62])([O:63][H:107])[O:64][P:65](=[O:66])([O:67][H:108])[O:68][H:109])([H:110])[H:111])([H:112])[C@:69]([O:70][H:113])([H:114])[C@:71]1([O:72][H:115])[H:116])([H:117])[H:118]>>[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:94])([H:95])[H:96])([H:97])[H:98])([C:8](=[O:9])[O:10][H:99])[H:100])([C:33]([C@@:27]([N:26]([C:24]([C:23]1:[C:22]([H:76]):[C:21]([H:75]):[C:20]([C:19]([C:18]([C:17]2:[C:16]([H:74]):[N:15]([H:73]):[C:14]3:[N:13]:[C:12]([N:11]([H:92])[H:93]):[N:41]([H:91]):[C:39](=[O:40]):[C:38]:3:2)([H:89])[H:90])([H:87])[H:88]):[C:37]([H:86]):[C:36]:1[H:85])=[O:25])[H:84])([C:28]([C:29]([C:30](=[O:31])[O:32][H:77])([H:78])[H:79])([H:80])[H:81])[H:83])=[O:34])[H:101].[O:35]([P:61]([O:60][P:57]([O:56][C:55]([C@@:54]1([H:112])[O:53][C@:52]([N:51]2:[C:47]3:[N:46]:[C:45]([H:103]):[N:44]:[C:43]([N:42]([H:117])[H:118]):[C:48]:3:[N:49]:[C:50]:2[H:104])([H:105])[C@@:71]([O:72][H:115])([H:116])[C@@:69]1([O:70][H:113])[H:114])([H:110])[H:111])(=[O:58])[O:59][H:106])(=[O:62])[O:63][H:107])[H:82].[H][O:64][P:65](=[O:66])([O:67][H:108])[O:68][H:109]