SMIRKS
[H][O:37][C@@:36]1([H:88])[C@@:25]([N:26]2:[C:27]([H:82]):[N:28]:[C:29]3:[C:30]([N:31]([H:83])[H:84]):[N:32]:[C:33]([H:85]):[N:34]:[C:35]:2:3)([H:86])[O:24][C@@:23]([C:22]([O:21][P:18]([O:17][P:14]([O:13][C:12]([C@@:11]2([H:95])[O:10][C@:9]([N+:8]3:[C:7]([H:77]):[C:6]([H:76]):[C:5]([H:75]):[C:4]([C:2]([N:1]([H:101])[H:102])=[O:3]):[C:44]:3[H:100])([H:78])[C@@:42]([O:43][H:98])([H:99])[C@@:40]2([O:41][H:96])[H:97])([H:93])[H:94])(=[O:15])[O:16][H:79])(=[O:19])[O:20][H:80])([H:91])[H:92])([H:81])[C@:38]1([O:39][H:89])[H:90].[H]O[C@@]1([H])C([H])([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[P:70](=[O:71])([O:72][H:112])[O:73][H:113]>>[N:1]([C:2](=[O:3])[C:4]1:[C:5]([H:75]):[C:6]([H:76]):[C:7]([H:77]):[N+:8]([C@:9]2([H:78])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:79])[O:17][P:18](=[O:19])([O:20][H:80])[O:21][C:22]([C@@:23]3([H:81])[O:24][C@:25]([N:26]4:[C:27]([H:82]):[N:28]:[C:29]5:[C:30]([N:31]([H:83])[H:84]):[N:32]:[C:33]([H:85]):[N:34]:[C:35]:4:5)([H:86])[C@@:36]([O:37][P:70](=[O:71])([O:72][H:112])[O:73][H:113])([H:88])[C@@:38]3([O:39][H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[C@:40]([O:41][H:96])([H:97])[C@:42]2([O:43][H:98])[H:99]):[C:44]:1[H:100])([H:101])[H:102]
Derived Operators
EVODEX.1-F387 - Elemental Balance
| P | -2 |
| O | -9 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M155 - Mass Difference
-411.03465
EVODEX.1-E1187 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:68](=[#8:69])(-[#8:70])-[#8:71])(-[H])-[H])(-[H])-[#8]-1)(-[H])-[H].[#6:14]-[#8:15]-[H]>>[#6:14]-[#8:15]-[#15:68](=[#8:69])(-[#8:70])-[#8:71]
EVODEX.1-C1307 - 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]):[#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]-[#15:70]>>([#8:37]-[#15:70].[#6@:25].[#6@@:38].[#6@:40]-[#6@:42])
EVODEX.1-N1637 - Reaction Operator N
([H]-[#8:37]-[#6@:36]1-[#6@@:25](-[#7:26])(-[H:86])-[#8:24]-[#6@@:23]-[#6@:38]-1(-[#8:39])-[H:90].[#8:43]-[#6@:42](-[#6@:9])(-[H:99])-[#6@@:40](-[#6@@:11])(-[#8:41])-[H:97]).[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[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]-[#15:70](=[#8:71])(-[#8:72])-[#8:73]>>([#8:24]1-[#6@@:23]-[#6@:38](-[#6@@:36](-[#6@@:25]-1(-[#7:26])-[H:86])-[#8:37]-[#15:70](=[#8:71])(-[#8:72])-[#8:73])(-[#8:39])-[H:90].[#8:41]-[#6@@:40](-[#6@@:11])(-[H:97])-[#6@:42](-[#6@:9])(-[#8:43])-[H:99])
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-R4001
[H][O:37][C@@:36]1([H:88])[C@@:25]([N:26]2:[C:27]([H:82]):[N:28]:[C:29]3:[C:30]([N:31]([H:83])[H:84]):[N:32]:[C:33]([H:85]):[N:34]:[C:35]:2:3)([H:86])[O:24][C@@:23]([C:22]([O:21][P:18]([O:17][P:14]([O:13][C:12]([C@@:11]2([H:95])[O:10][C@:9]([N+:8]3:[C:7]([H:77]):[C:6]([H:76]):[C:5]([H:75]):[C:4]([C:2]([N:1]([H:101])[H:102])=[O:3]):[C:44]:3[H:100])([H:78])[C@@:42]([O:43][H:98])([H:99])[C@@:40]2([O:41][H:96])[H:97])([H:93])[H:94])(=[O:15])[O:16][H:79])(=[O:19])[O:20][H:80])([H:91])[H:92])([H:81])[C@:38]1([O:39][H:89])[H:90].[N:45]([C:46]1:[N:47]:[C:48]([H:103]):[N:49]:[C:50]2:[C:51]:1:[N:52]:[C:53]([H:104]):[N:54]:2[C@@:55]1([H:105])[C:56]([H:106])([H:107])[C@@:57]([O:58][H:108])([H:109])[C@:59]([C:60]([O:61][P:62](=[O:63])([O:64][H:110])[O:65][P:66](=[O:67])([O:68][H:111])[O:69][P:70](=[O:71])([O:72][H:112])[O:73][H:113])([H:114])[H:115])([H:116])[O:74]1)([H:117])[H:118]>>[N:1]([C:2](=[O:3])[C:4]1:[C:5]([H:75]):[C:6]([H:76]):[C:7]([H:77]):[N+:8]([C@:9]2([H:78])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:79])[O:17][P:18](=[O:19])([O:20][H:80])[O:21][C:22]([C@@:23]3([H:81])[O:24][C@:25]([N:26]4:[C:27]([H:82]):[N:28]:[C:29]5:[C:30]([N:31]([H:83])[H:84]):[N:32]:[C:33]([H:85]):[N:34]:[C:35]:4:5)([H:86])[C@@:36]([O:37][P:70](=[O:71])([O:72][H:112])[O:73][H:113])([H:88])[C@@:38]3([O:39][H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[C@:40]([O:41][H:96])([H:97])[C@:42]2([O:43][H:98])[H:99]):[C:44]:1[H:100])([H:101])[H:102].[H][O:69][P:66]([O:65][P:62]([O:61][C:60]([C@:59]1([H:116])[C@:57]([O:58][H:108])([H:109])[C:56]([H:106])([H:107])[C@@:55]([N:54]2:[C:50]3:[N:49]:[C:48]([H:103]):[N:47]:[C:46]([N:45]([H:117])[H:118]):[C:51]:3:[N:52]:[C:53]:2[H:104])([H:105])[O:74]1)([H:114])[H:115])(=[O:63])[O:64][H:110])(=[O:67])[O:68][H:111]