SMIRKS
[N:1](=[C:2]1:[N:3]([H:98]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:99])[N:9]([H:100])[C:10]([C:11]([N:12]([C:13]1:[C:14]([H:101]):[C:15]([H:102]):[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])[N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[O:37][H:103])([H:104])[H:105])([H:106])[H:107])([C:38](=[O:39])[O:40][H:108])[H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([C:41](=[O:42])[O:43][H:115])[H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([C:44](=[O:45])[O:46][H:122])[H:123])[H:124]):[C:47]([H:125]):[C:48]:1[H:126])[H:127])([H:128])[H:129])([H:130])[C:49]([H:131])([H:132])[N:50]2[H:133])[H:134].[H][O:80][P:79](=[O:78])([O:81][H:136])[O:82][H:137]>>[H][N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[O:37][H:103])([H:104])[H:105])([H:106])[H:107])([C:38](=[O:39])[O:40][H:108])[H:109])[H:110].[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:80][P:79](=[O:78])([O:81][H:136])[O:82][H:137].[H]O[C:29]([C:28]([C:27]([C@:26]([N:25]([C:23]([C:22]([C:21]([C@:20]([N:19]([C:17]([C:16]1:[C:15]([H:102]):[C:14]([H:101]):[C:13]([N:12]([C:11]([C:10]2([H:130])[N:9]([H:100])[C:5]3:[C:4](:[N:3]([H:98]):[C:2](=[N:1][H:134]):[N:8]([H:99]):[C:6]:3=[O:7])[N:50]([H:133])[C:49]2([H:131])[H:132])([H:128])[H:129])[H:127]):[C:48]([H:126]):[C:47]:1[H:125])=[O:18])[H:124])([C:44](=[O:45])[O:46][H:122])[H:123])([H:120])[H:121])([H:118])[H:119])=[O:24])[H:117])([C:41](=[O:42])[O:43][H:115])[H:116])([H:113])[H:114])([H:111])[H:112])=[O:30]
Derived Operators
EVODEX.1-F385 - Elemental Balance
| P | 2 |
| O | 10 |
| C | 10 |
| N | 5 |
| H | 15 |
EVODEX.1-M27 - Mass Difference
427.02955
EVODEX.1-E1184 - Reaction Operator E
[#6:2]-[#6:3](=[#8:4])-[#7:5](-[#6@:6])-[H:78].[#15:47]-[#8:48]-[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]-[H])-[#8:48]-[#15:47])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:2]-[#6:3](=[#8:4])-[#8]-[H].[#7:5](-[#6@:6])(-[H:78])-[H]
EVODEX.1-C1462 - Reaction Operator C
([#6:29]-[#7:31].[#6@@:20].[#6@@:26]).[H]-[#8:80]>>[H]-[#7:31].[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])-[#8:80].([H]-[#8]-[#6:29].[#6@:26].[#6@:20])
EVODEX.1-N1873 - Reaction Operator N
([#7:19]-[#6@@:20](-[#6:21])(-[#6:44])-[H:123].[#7:25]-[#6@@:26](-[#6:27]-[#6:28]-[#6:29](=[#8:30])-[#7:31](-[#6@@:32])-[H:110])(-[#6:41])-[H:116]).[H]-[#8:80]-[#15:79]>>[H]-[#7:31](-[#6@@:32])-[H:110].[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])-[#8:80]-[#15:79].([H]-[#8]-[#6:29](-[#6:28]-[#6:27]-[#6@:26](-[#7:25])(-[#6:41])-[H:116])=[#8:30].[#6:21]-[#6@:20](-[#7:19])(-[#6:44])-[H:123])
EVODEX.1-Em800 - Reaction Operator Em
[#6:2]-[#6:3](=[#8:4])-[#7:5]-[#6:6].[H]-[#8:48]-[#15:47]>>[#8]-[#15](=[#8])(-[#8])-[#8:48]-[#15:47].[H]-[#8]-[#6:3](-[#6:2])=[#8:4].[H]-[#7:5]-[#6:6]
EVODEX.1-Cm319 - Reaction Operator Cm
[#6:3]-[#7:5].[H]-[#8:48]>>[#15]-[#8:48].[#8]-[#6:3].[H]-[#7:5]
EVODEX.1-Nm716 - Reaction Operator Nm
[#6:2]-[#6:3](=[#8:4])-[#7:5]-[#6:6].[H]-[#8:48]-[#15:47]>>[#8]-[#15](=[#8])(-[#8])-[#8:48]-[#15:47].[H]-[#8]-[#6:3](-[#6:2])=[#8:4].[H]-[#7:5]-[#6:6]
Source Full Reactions
EVODEX.1-R7596
[N:51]([C:52]1:[N:53]:[C:54]([H:83]):[N:55]:[C:56]2:[C:57]:1:[N:58]:[C:59]([H:84]):[N:60]:2[C@:61]1([H:85])[O:62][C@@:63]([C:64]([O:65][P:66](=[O:67])([O:68][H:86])[O:69][P:70](=[O:71])([O:72][H:87])[O:73][H:88])([H:89])[H:90])([H:91])[C@:74]([O:75][H:92])([H:93])[C@:76]1([O:77][H:94])[H:95])([H:96])[H:97].[N:1](=[C:2]1:[N:3]([H:98]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:99])[N:9]([H:100])[C:10]([C:11]([N:12]([C:13]1:[C:14]([H:101]):[C:15]([H:102]):[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])[N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[O:37][H:103])([H:104])[H:105])([H:106])[H:107])([C:38](=[O:39])[O:40][H:108])[H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([C:41](=[O:42])[O:43][H:115])[H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([C:44](=[O:45])[O:46][H:122])[H:123])[H:124]):[C:47]([H:125]):[C:48]:1[H:126])[H:127])([H:128])[H:129])([H:130])[C:49]([H:131])([H:132])[N:50]2[H:133])[H:134].[H][O:80][P:79](=[O:78])([O:81][H:136])[O:82][H:137]>>[H][N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[O:37][H:103])([H:104])[H:105])([H:106])[H:107])([C:38](=[O:39])[O:40][H:108])[H:109])[H:110].[N:51]([C:52]1:[N:53]:[C:54]([H:83]):[N:55]:[C:56]2:[C:57]:1:[N:58]:[C:59]([H:84]):[N:60]:2[C@:61]1([H:85])[O:62][C@@:63]([C:64]([O:65][P:66](=[O:67])([O:68][H:86])[O:69][P:70](=[O:71])([O:73][H:88])[O:80][P:79](=[O:78])([O:81][H:136])[O:82][H:137])([H:89])[H:90])([H:91])[C@:74]([O:75][H:92])([H:93])[C@:76]1([O:77][H:94])[H:95])([H:96])[H:97].[N:1](=[C:2]1:[N:3]([H:98]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:99])[N:9]([H:100])[C:10]([C:11]([N:12]([C:13]1:[C:14]([H:101]):[C:15]([H:102]):[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:72][H:87])([H:111])[H:112])([H:113])[H:114])([C:41](=[O:42])[O:43][H:115])[H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([C:44](=[O:45])[O:46][H:122])[H:123])[H:124]):[C:47]([H:125]):[C:48]:1[H:126])[H:127])([H:128])[H:129])([H:130])[C:49]([H:131])([H:132])[N:50]2[H:133])[H:134]