SMIRKS
[C:49]([O:50][C:51]1:[C:52]([H:112]):[C:53]([C:54](=[C:55]([C:56](=[O:57])[O:58][C@:59]2([H:113])[C:60]([H:114])([H:115])[C:61]([C:62](=[O:63])[O:64][H:116])=[C:65]([H:117])[C@:66]([O:67][H:118])([H:119])[C@:68]2([O:69][H:120])[H:121])[H:122])[H:123]):[C:70]([H:124]):[C:71]([O:72][C:73]([H:125])([H:126])[H:127]):[C:74]:1[O:75][H:128])([H:129])([H:130])[H:131]>>[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[C:56]([C:55](=[C:54]([C:53]2:[C:52]([H:112]):[C:51]([O:50][C:49]([H:129])([H:130])[H:131]):[C:74]([O:75][H:128]):[C:71]([O:72][C:73]([H:125])([H:126])[H:127]):[C:70]:2[H:124])[H:123])[H:122])=[O:57])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:58][C@:59]1([H:113])[C:60]([H:114])([H:115])[C:61]([C:62](=[O:63])[O:64][H:116])=[C:65]([H:117])[C@:66]([O:67][H:118])([H:119])[C@:68]1([O:69][H:120])[H:121]
Derived Operators
EVODEX.1-F117 - Elemental Balance
| P | 3 |
| O | 16 |
| C | 21 |
| S | 1 |
| N | 7 |
| H | 36 |
EVODEX.1-M20 - Mass Difference
767.1154799999999
EVODEX.1-C111 - Reaction Operator C
[#6:2]-[#8:4]>>[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:2])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:4]
EVODEX.1-N48 - Reaction Operator N
[#6:1]-[#6:2](=[#8:3])-[#8:4]-[#6:5]>>[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:2](-[#6:1])=[#8:3])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:4]-[#6:5]
EVODEX.1-Em425 - Reaction Operator Em
[#6:54]=[#6:55]-[#6:56](=[#8:57])-[#8:58]-[#6:59]>>[#6]-[#16]-[#6:56](-[#6:55]=[#6:54])=[#8:57].[H]-[#8:58]-[#6:59]
EVODEX.1-Nm126 - Reaction Operator Nm
[#6:1]-[#6:2](=[#8:3])-[#8:4]-[#6:5]>>[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#8:4]-[#6:5]
Source Full Reactions
EVODEX.1-R2012
[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:109])([H:110])[H:111])([C:3]([H:76])([H:77])[H:78])[C:4]([O:5][P:6](=[O:7])([O:8][H:79])[O:9][P:10](=[O:11])([O:12][H:80])[O:13][C:14]([C@@:15]1([H:81])[O:16][C@:17]([N:18]2:[C:19]([H:82]):[N:20]:[C:21]3:[C:22]([N:23]([H:83])[H:84]):[N:24]:[C:25]([H:85]):[N:26]:[C:27]:2:3)([H:86])[C@@:28]([O:29][H:87])([H:88])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:89])[O:35][H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([O:37][H:96])[H:108])=[O:39])[H:107])([H:105])[H:106])([H:103])[H:104])=[O:44])[H:102])([H:100])[H:101])([H:98])[H:99].[C:49]([O:50][C:51]1:[C:52]([H:112]):[C:53]([C:54](=[C:55]([C:56](=[O:57])[O:58][C@:59]2([H:113])[C:60]([H:114])([H:115])[C:61]([C:62](=[O:63])[O:64][H:116])=[C:65]([H:117])[C@:66]([O:67][H:118])([H:119])[C@:68]2([O:69][H:120])[H:121])[H:122])[H:123]):[C:70]([H:124]):[C:71]([O:72][C:73]([H:125])([H:126])[H:127]):[C:74]:1[O:75][H:128])([H:129])([H:130])[H:131]>>[C:1]([C:2]([C:3]([H:76])([H:77])[H:78])([C:4]([O:5][P:6](=[O:7])([O:8][H:79])[O:9][P:10](=[O:11])([O:12][H:80])[O:13][C:14]([C@@:15]1([H:81])[O:16][C@:17]([N:18]2:[C:19]([H:82]):[N:20]:[C:21]3:[C:22]([N:23]([H:83])[H:84]):[N:24]:[C:25]([H:85]):[N:26]:[C:27]:2:3)([H:86])[C@@:28]([O:29][H:87])([H:88])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:89])[O:35][H:90])[H:91])([H:92])[H:93])([H:94])[H:95])[C@@:36]([O:37][H:96])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:56]([C:55](=[C:54]([C:53]1:[C:52]([H:112]):[C:51]([O:50][C:49]([H:129])([H:130])[H:131]):[C:74]([O:75][H:128]):[C:71]([O:72][C:73]([H:125])([H:126])[H:127]):[C:70]:1[H:124])[H:123])[H:122])=[O:57])([H:98])[H:99])([H:100])[H:101])[H:102])([H:103])[H:104])([H:105])[H:106])[H:107])[H:108])([H:109])([H:110])[H:111].[H][O:58][C@:59]1([H:113])[C:60]([H:114])([H:115])[C:61]([C:62](=[O:63])[O:64][H:116])=[C:65]([H:117])[C@:66]([O:67][H:118])([H:119])[C@:68]1([O:69][H:120])[H:121]