SMIRKS
[C:49]([O:50][C:51]([O:52][C:53]([C:54]([C:55]([H:112])([H:113])[H:114])([C:56]([H:115])([H:116])[H:117])[C@@:57]([O:58][H:118])([C:59](=[O:60])[N:61]([C:62]([C:63]([C:64](=[O:65])[N:66]([C:67]([C:68]([S:69][C:70](=[O:71])[C:72]([C:73]([C:74]([H:119])([H:120])[H:121])=[O:75])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:128])([H:129])[H:130])([H:131])[H:132])[H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])([H:140])[H:141]>>[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:73]([C:74]([H:119])([H:120])[H:121])=[O:75])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][C:72]([C:70]([S:69][C:68]([C:67]([N:66]([C:64]([C:63]([C:62]([N:61]([C:59]([C@@:57]([C:54]([C:53]([O:52][C:51]([O:50][C:49]([H:139])([H:140])[H:141])([H:137])[H:138])([H:135])[H:136])([C:55]([H:112])([H:113])[H:114])[C:56]([H:115])([H:116])[H:117])([O:58][H:118])[H:134])=[O:60])[H:133])([H:131])[H:132])([H:129])[H:130])=[O:65])[H:128])([H:126])[H:127])([H:124])[H:125])=[O:71])([H:122])[H:123]
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-E740 - Reaction Operator E
[#6:50]-[#6:51](=[#8:52])-[#6:53](-[#6:54])(-[H:175])-[H:176]>>[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#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](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[#6@@](-[#8]-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](-[#16]-[#6:51](-[#6:50])=[#8:52])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#6:53](-[#6:54])(-[H:175])(-[H:176])-[H]
EVODEX.1-C114 - Reaction Operator C
[#6:2]-[#6:4]>>[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]-[#6:4]
EVODEX.1-N342 - Reaction Operator N
[#6:1]-[#6:2](=[#8:3])-[#6:4](-[#6:5])(-[H:108])-[H:109]>>[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]-[#6:4](-[#6:5])(-[H:108])-[H:109]
EVODEX.1-Em441 - Reaction Operator Em
[#6:1]-[#6:2](=[#8:3])-[#6:4]-[#6:5]>>[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#6:4]-[#6:5]
EVODEX.1-Nm394 - Reaction Operator Nm
[#6:1]-[#6:2](=[#8:3])-[#6:4]-[#6:5]>>[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#6:4]-[#6:5]
Source Full Reactions
EVODEX.1-R2837
[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]([O:52][C:53]([C:54]([C:55]([H:112])([H:113])[H:114])([C:56]([H:115])([H:116])[H:117])[C@@:57]([O:58][H:118])([C:59](=[O:60])[N:61]([C:62]([C:63]([C:64](=[O:65])[N:66]([C:67]([C:68]([S:69][C:70](=[O:71])[C:72]([C:73]([C:74]([H:119])([H:120])[H:121])=[O:75])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:128])([H:129])[H:130])([H:131])[H:132])[H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])([H:140])[H:141]>>[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:73]([C:74]([H:119])([H:120])[H:121])=[O:75])([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][C:72]([C:70]([S:69][C:68]([C:67]([N:66]([C:64]([C:63]([C:62]([N:61]([C:59]([C@@:57]([C:54]([C:53]([O:52][C:51]([O:50][C:49]([H:139])([H:140])[H:141])([H:137])[H:138])([H:135])[H:136])([C:55]([H:112])([H:113])[H:114])[C:56]([H:115])([H:116])[H:117])([O:58][H:118])[H:134])=[O:60])[H:133])([H:131])[H:132])([H:129])[H:130])=[O:65])[H:128])([H:126])[H:127])([H:124])[H:125])=[O:71])([H:122])[H:123]