SMIRKS
[H][O:35][C@:34]1([H:97])[C@:5]([N:4]([C:2]([C:1]([H:99])([H:100])[H:101])=[O:3])[H:98])([H:74])[C@:6]([O:7][C:8]2:[C:9]([H:75]):[C:10]([H:76]):[C:11]([N+:12](=[O:13])[O-:14]):[C:15]([H:77]):[C:16]:2[H:78])([H:79])[O:17][C@@:18]([C:19]([O:20][H:80])([H:81])[H:82])([H:83])[C@:21]1([O:22][C@:23]1([H:84])[O:24][C@@:25]([C:26]([O:27][H:85])([H:86])[H:87])([H:88])[C@@:28]([O:29][H:89])([H:90])[C@@:30]([O:31][H:91])([H:92])[C@:32]1([O:33][H:93])[H:94])[H:95].[H]N=C1:N([H]):C(=O):C2:N:C([H]):N([C@]3([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[C@@:39]4([H:117])[O:38][C@:37]([C:36]([H:124])([H:125])[H:126])([H:102])[C@:72]([O:73][H:122])([H:123])[C@:70]([O:71][H:120])([H:121])[C@@:68]4([O:69][H:118])[H:119])[C@@]([H])(O[H])[C@@]3([H])O[H]):C:2:N:1[H]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:74])[C@:6]([O:7][C:8]2:[C:9]([H:75]):[C:10]([H:76]):[C:11]([N+:12](=[O:13])[O-:14]):[C:15]([H:77]):[C:16]:2[H:78])([H:79])[O:17][C@@:18]([C:19]([O:20][H:80])([H:81])[H:82])([H:83])[C@:21]([O:22][C@:23]2([H:84])[O:24][C@@:25]([C:26]([O:27][H:85])([H:86])[H:87])([H:88])[C@@:28]([O:29][H:89])([H:90])[C@@:30]([O:31][H:91])([H:92])[C@:32]2([O:33][H:93])[H:94])([H:95])[C@@:34]1([O:35][C@:39]1([H:117])[O:38][C@:37]([C:36]([H:124])([H:125])[H:126])([H:102])[C@:72]([O:73][H:122])([H:123])[C@:70]([O:71][H:120])([H:121])[C@@:68]1([O:69][H:118])[H:119])[H:97])[H:98])([H:99])([H:100])[H:101]
Derived Operators
EVODEX.1-F390 - Elemental Balance
| P | -2 |
| O | -11 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M39 - Mass Difference
-443.02444999999994
EVODEX.1-E1193 - Reaction Operator E
[#8:16]1-[#6@:15]-[#6@:50](-[#6@:48](-[#6@@:46](-[#6@:17]-1(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](=[#7]-[H]):[#7](-[H]):[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])-[H:67])(-[#8:47])-[H:69])(-[#8:49])-[H:71])(-[#8:51])-[H:73].[#8:13](-[#6@:12])-[H]>>[#8:13](-[#6@:12])-[#6@@:17]1(-[H:67])-[#8:16]-[#6@:15]-[#6@:50](-[#8:51])(-[H:73])-[#6@:48](-[#8:49])(-[H:71])-[#6@@:46]-1(-[#8:47])-[H:69]
EVODEX.1-C1247 - Reaction Operator C
[H]-[#8:35]-[#6@:34]-[#6@:5].[H]-[#7]=[#6]1:[#7](-[H]):[#6](=[#8]):[#6]2:[#7]:[#6](-[H]):[#7](-[#6@]3(-[H])-[#8]-[#6@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:39])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-3(-[H])-[#8]-[H]):[#6]:2:[#7]:1-[H]>>[#8:35](-[#6@@:34]-[#6@@:5])-[#6@:39]
EVODEX.1-N1547 - Reaction Operator N
[H]-[#8:35]-[#6@:34](-[H:97])(-[#6@:5](-[#7:4])(-[H:74])-[#6@:6])-[#6@:21].[H]-[#7]=[#6]1:[#7](-[H]):[#6](=[#8]):[#6]2:[#7]:[#6](-[H]):[#7](-[#6@]3(-[H])-[#8]-[#6@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:39](-[H:117])(-[#8:38])-[#6@@:68])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-3(-[H])-[#8]-[H]):[#6]:2:[#7]:1-[H]>>[#7:4]-[#6@@:5](-[H:74])(-[#6@:6])-[#6@:34](-[#6@:21])(-[#8:35]-[#6@:39](-[H:117])(-[#8:38])-[#6@@:68])-[H:97]
EVODEX.1-Em13 - Reaction Operator Em
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
EVODEX.1-Nm17 - Reaction Operator Nm
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
Source Full Reactions
EVODEX.1-R3016
[H][O:35][C@:34]1([H:97])[C@:5]([N:4]([C:2]([C:1]([H:99])([H:100])[H:101])=[O:3])[H:98])([H:74])[C@:6]([O:7][C:8]2:[C:9]([H:75]):[C:10]([H:76]):[C:11]([N+:12](=[O:13])[O-:14]):[C:15]([H:77]):[C:16]:2[H:78])([H:79])[O:17][C@@:18]([C:19]([O:20][H:80])([H:81])[H:82])([H:83])[C@:21]1([O:22][C@:23]1([H:84])[O:24][C@@:25]([C:26]([O:27][H:85])([H:86])[H:87])([H:88])[C@@:28]([O:29][H:89])([H:90])[C@@:30]([O:31][H:91])([H:92])[C@:32]1([O:33][H:93])[H:94])[H:95].[C:36]([C@:37]1([H:102])[O:38][C@@:39]([O:40][P:41](=[O:42])([O:43][H:103])[O:44][P:45](=[O:46])([O:47][H:104])[O:48][C:49]([C@@:50]2([H:105])[O:51][C@:52]([N:53]3:[C:54]([H:106]):[N:55]:[C:56]4:[C:57](=[O:58]):[N:59]([H:107]):[C:60](=[N:61][H:108]):[N:62]([H:109]):[C:63]:3:4)([H:110])[C@@:64]([O:65][H:111])([H:112])[C@@:66]2([O:67][H:113])[H:114])([H:115])[H:116])([H:117])[C@:68]([O:69][H:118])([H:119])[C@@:70]([O:71][H:120])([H:121])[C@@:72]1([O:73][H:122])[H:123])([H:124])([H:125])[H:126]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:74])[C@:6]([O:7][C:8]2:[C:9]([H:75]):[C:10]([H:76]):[C:11]([N+:12](=[O:13])[O-:14]):[C:15]([H:77]):[C:16]:2[H:78])([H:79])[O:17][C@@:18]([C:19]([O:20][H:80])([H:81])[H:82])([H:83])[C@:21]([O:22][C@:23]2([H:84])[O:24][C@@:25]([C:26]([O:27][H:85])([H:86])[H:87])([H:88])[C@@:28]([O:29][H:89])([H:90])[C@@:30]([O:31][H:91])([H:92])[C@:32]2([O:33][H:93])[H:94])([H:95])[C@@:34]1([O:35][C@:39]1([H:117])[O:38][C@:37]([C:36]([H:124])([H:125])[H:126])([H:102])[C@:72]([O:73][H:122])([H:123])[C@:70]([O:71][H:120])([H:121])[C@@:68]1([O:69][H:118])[H:119])[H:97])[H:98])([H:99])([H:100])[H:101].[H][O:40][P:41](=[O:42])([O:43][H:103])[O:44][P:45](=[O:46])([O:47][H:104])[O:48][C:49]([C@@:50]1([H:105])[O:51][C@:52]([N:53]2:[C:54]([H:106]):[N:55]:[C:56]3:[C:57](=[O:58]):[N:59]([H:107]):[C:60](=[N:61][H:108]):[N:62]([H:109]):[C:63]:2:3)([H:110])[C@@:64]([O:65][H:111])([H:112])[C@@:66]1([O:67][H:113])[H:114])([H:115])[H:116]