SMIRKS
[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].[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:94]):[C:14]([H:93]):[C:13]([N:12]([C:11]([C@:10]2([H:115])[C:9]([H:91])([H:92])[C:5]3:[C:4](:[N:3]([H:89]):[C:2](=[N:1][H:120]):[N:8]([H:90]):[C:6]:3=[O:7])[C:41]([H:118])([H:119])[C:40]2([H:116])[H:117])([H:113])[H:114])[H:112]):[C:39]([H:111]):[C:38]:1[H:110])=[O:18])[H:109])([C:35](=[O:36])[O:37][H:107])[H:108])([H:105])[H:106])([H:103])[H:104])=[O:24].[H][O:71][P:70](=[O:69])([O:72][H:122])[O:73][H:123]>>[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]([N: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])[C:40]([H:116])([H:117])[C:41]2([H:118])[H:119])[H:120]
Derived Operators
EVODEX.1-F279 - Elemental Balance
| O | -4 |
| C | -5 |
| N | -1 |
| H | -9 |
EVODEX.1-M36 - Mass Difference
-147.05317
EVODEX.1-E1036 - 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].[#8:77]-[#15:78](=[#8:79])(-[#8:80]-[H:138])-[#8:81].[#15:87]-[#8:88]-[H]>>[#6:47](-[#6@@:45])(=[#8:48])-[#8:80]-[H:138].[#8:77]-[#15:78](=[#8:79])(-[#8:81])-[#8:88]-[#15:87]
EVODEX.1-C938 - Reaction Operator C
([H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:47].[#6@:38]).[#15:78]-[#8:80].[H]-[#8:88]>>([#6:47]-[#8:80].[#6@@:38]).[#15:78]-[#8:88]
EVODEX.1-N1283 - Reaction Operator N
[#8:66]-[#15:67](=[#8:68])(-[#8:69]-[H:84])-[#8:70].[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])(-[#6:39])-[H:111])=[#8:28].[H]-[#8:77]-[#15:76]>>[#8:66]-[#15:67](=[#8:68])(-[#8:70])-[#8:77]-[#15:76].[#7:23]-[#6@@:24](-[#6:25]-[#6:26]-[#6:27](=[#8:28])-[#8:69]-[H:84])(-[#6:39])-[H:111]
EVODEX.1-Em805 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:47](-[#6:45])=[#8:48].[#8:77]-[#15:78](=[#8:79])(-[#8:80])-[#8:81].[H]-[#8:88]-[#15:87]>>[#6:45]-[#6:47](=[#8:48])-[#8:80].[#8:77]-[#15:78](=[#8:79])(-[#8:81])-[#8:88]-[#15:87]
EVODEX.1-Cm324 - Reaction Operator Cm
[#7]-[#6:47].[#15:78]-[#8:80].[H]-[#8:88]>>[#6:47]-[#8:80].[#15:78]-[#8:88]
EVODEX.1-Nm721 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:47](-[#6:45])=[#8:48].[#8:77]-[#15:78](=[#8:79])(-[#8:80])-[#8:81].[H]-[#8:88]-[#15:87]>>[#6:45]-[#6:47](=[#8:48])-[#8:80].[#8:77]-[#15:78](=[#8:79])(-[#8:81])-[#8:88]-[#15:87]
Source Full Reactions
EVODEX.1-R7624
[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]([N: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])[C:40]([H:116])([H:117])[C:41]2([H:118])[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]([N: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])[C:40]([H:116])([H:117])[C:41]2([H:118])[H:119])[H:120]