SMIRKS
[H][O:37][C@@:36]1([H:86])[C@@:25]([N:26]2:[C:27]([H:80]):[N:28]:[C:29]3:[C:30]([N:31]([H:81])[H:82]):[N:32]:[C:33]([H:83]):[N:34]:[C:35]:2:3)([H:84])[O:24][C@@:23]([C:22]([O:21][P:18]([O:17][P:14]([O:13][C:12]([C@@:11]2([H:93])[O:10][C@:9]([N+:8]3:[C:7]([H:75]):[C:6]([H:74]):[C:5]([H:73]):[C:4]([C:2]([N:1]([H:99])[H:100])=[O:3]):[C:44]:3[H:98])([H:76])[C@@:42]([O:43][H:96])([H:97])[C@@:40]2([O:41][H:94])[H:95])([H:91])[H:92])(=[O:15])[O:16][H:77])(=[O:19])[O:20][H:78])([H:89])[H:90])([H:79])[C@:38]1([O:39][H:87])[H:88].[H]O[C@@]1([H])C([H])([H])[C@]([H])(N2:C([H]):C([H]):C(N([H])[H]):N:C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:65](=[O:66])([O:67][H:110])[O:68][H:111]>>[N:1]([C:2](=[O:3])[C:4]1:[C:5]([H:73]):[C:6]([H:74]):[C:7]([H:75]):[N+:8]([C@:9]2([H:76])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:77])[O:17][P:18](=[O:19])([O:20][H:78])[O:21][C:22]([C@@:23]3([H:79])[O:24][C@:25]([N:26]4:[C:27]([H:80]):[N:28]:[C:29]5:[C:30]([N:31]([H:81])[H:82]):[N:32]:[C:33]([H:83]):[N:34]:[C:35]:4:5)([H:84])[C@@:36]([O:37][P:65](=[O:66])([O:67][H:110])[O:68][H:111])([H:86])[C@@:38]3([O:39][H:87])[H:88])([H:89])[H:90])([H:91])[H:92])([H:93])[C@:40]([O:41][H:94])([H:95])[C@:42]2([O:43][H:96])[H:97]):[C:44]:1[H:98])([H:99])[H:100]
Derived Operators
EVODEX.1-F443 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -9 |
| N | -3 |
| H | -15 |
EVODEX.1-M426 - Mass Difference
-387.02335
EVODEX.1-E1252 - Reaction Operator E
[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#7](-[#6@@]2(-[H])-[#6](-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:21](=[#8:22])(-[#8:23])-[#8:24])(-[H])-[H])(-[H])-[#8]-2):[#6](=[#8]):[#7]:1)(-[H])-[H].[#8:29](-[#6:30])-[H]>>[#15:21](=[#8:22])(-[#8:23])(-[#8:24])-[#8:29]-[#6:30]
EVODEX.1-C1306 - Reaction Operator C
([H]-[#8:37].[#6@@:25].[#6@@:42]-[#6@@:40].[#6@:38]).[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:65]>>([#8:37]-[#15:65].[#6@:25].[#6@@:38].[#6@:40]-[#6@:42])
EVODEX.1-N1636 - Reaction Operator N
([H]-[#8:37]-[#6@:36]1-[#6@@:25](-[#7:26])(-[H:84])-[#8:24]-[#6@@:23]-[#6@:38]-1(-[#8:39])-[H:88].[#8:43]-[#6@:42](-[#6@:9])(-[H:97])-[#6@@:40](-[#6@@:11])(-[#8:41])-[H:95]).[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:65](=[#8:66])(-[#8:67])-[#8:68]>>([#8:24]1-[#6@@:23]-[#6@:38](-[#6@@:36](-[#6@@:25]-1(-[#7:26])-[H:84])-[#8:37]-[#15:65](=[#8:66])(-[#8:67])-[#8:68])(-[#8:39])-[H:88].[#8:41]-[#6@@:40](-[#6@@:11])(-[H:95])-[#6@:42](-[#6@:9])(-[#8:43])-[H:97])
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R4000
[H][O:37][C@@:36]1([H:86])[C@@:25]([N:26]2:[C:27]([H:80]):[N:28]:[C:29]3:[C:30]([N:31]([H:81])[H:82]):[N:32]:[C:33]([H:83]):[N:34]:[C:35]:2:3)([H:84])[O:24][C@@:23]([C:22]([O:21][P:18]([O:17][P:14]([O:13][C:12]([C@@:11]2([H:93])[O:10][C@:9]([N+:8]3:[C:7]([H:75]):[C:6]([H:74]):[C:5]([H:73]):[C:4]([C:2]([N:1]([H:99])[H:100])=[O:3]):[C:44]:3[H:98])([H:76])[C@@:42]([O:43][H:96])([H:97])[C@@:40]2([O:41][H:94])[H:95])([H:91])[H:92])(=[O:15])[O:16][H:77])(=[O:19])[O:20][H:78])([H:89])[H:90])([H:79])[C@:38]1([O:39][H:87])[H:88].[N:45]([C:46]1:[C:47]([H:101]):[C:48]([H:102]):[N:49]([C@@:50]2([H:103])[C:51]([H:104])([H:105])[C@@:52]([O:53][H:106])([H:107])[C@:54]([C:55]([O:56][P:57](=[O:58])([O:59][H:108])[O:60][P:61](=[O:62])([O:63][H:109])[O:64][P:65](=[O:66])([O:67][H:110])[O:68][H:111])([H:112])[H:113])([H:114])[O:69]2):[C:70](=[O:71]):[N:72]:1)([H:115])[H:116]>>[N:1]([C:2](=[O:3])[C:4]1:[C:5]([H:73]):[C:6]([H:74]):[C:7]([H:75]):[N+:8]([C@:9]2([H:76])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:77])[O:17][P:18](=[O:19])([O:20][H:78])[O:21][C:22]([C@@:23]3([H:79])[O:24][C@:25]([N:26]4:[C:27]([H:80]):[N:28]:[C:29]5:[C:30]([N:31]([H:81])[H:82]):[N:32]:[C:33]([H:83]):[N:34]:[C:35]:4:5)([H:84])[C@@:36]([O:37][P:65](=[O:66])([O:67][H:110])[O:68][H:111])([H:86])[C@@:38]3([O:39][H:87])[H:88])([H:89])[H:90])([H:91])[H:92])([H:93])[C@:40]([O:41][H:94])([H:95])[C@:42]2([O:43][H:96])[H:97]):[C:44]:1[H:98])([H:99])[H:100].[H][O:64][P:61]([O:60][P:57]([O:56][C:55]([C@:54]1([H:114])[C@:52]([O:53][H:106])([H:107])[C:51]([H:104])([H:105])[C@@:50]([N:49]2:[C:48]([H:102]):[C:47]([H:101]):[C:46]([N:45]([H:115])[H:116]):[N:72]:[C:70]:2=[O:71])([H:103])[O:69]1)([H:112])[H:113])(=[O:58])[O:59][H:108])(=[O:62])[O:63][H:109]