SMIRKS
[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:4]([C:3]([C:2]([C:1]([H:104])([H:105])[H:106])([H:102])[H:103])([H:100])[H:101])=[O:5])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][C@@:59]([C:58]([N+:55]([C:54]([H:120])([H:121])[H:122])([C:56]([H:107])([H:108])[H:109])[C:57]([H:110])([H:111])[H:112])([H:118])[H:119])([O:60][H:113])[C:61]([C:62](=[O:63])[O:64][H:114])([H:115])[H:116]>>[C:1]([C:2]([C:3]([C:4](=[O:5])[C@:59]([C:58]([N+:55]([C:54]([H:120])([H:121])[H:122])([C:56]([H:107])([H:108])[H:109])[C:57]([H:110])([H:111])[H:112])([H:118])[H:119])([O:60][H:113])[C:61]([C:62](=[O:63])[O:64][H:114])([H:115])[H:116])([H:100])[H:101])([H:102])[H:103])([H:104])([H:105])[H:106]
Derived Operators
EVODEX.1-F49 - Elemental Balance
| P | -3 |
| O | -16 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -36 |
EVODEX.1-M7 - Mass Difference
-767.1154799999999
EVODEX.1-E548 - Reaction Operator E
[#6:4]-[#6:5](=[#8:6])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#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])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H].[#6:59]-[#6:60](-[#8:61])(-[#6:62])-[H]>>[#6:4]-[#6:5](=[#8:6])-[#6:60](-[#6:59])(-[#8:61])-[#6:62]
EVODEX.1-C115 - Reaction Operator C
[H]-[#6:1].[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]-[#6:30])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#6:1]-[#6:30]
EVODEX.1-N326 - Reaction Operator N
[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]-[#6:49](=[#8:50])-[#6:51])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#6@@:58](-[#6:57])(-[#8:59])-[#6:60]>>[#6:49](=[#8:50])(-[#6:51])-[#6:58](-[#6:57])(-[#8:59])-[#6:60]
EVODEX.1-Em434 - Reaction Operator Em
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[H]-[#6:58](-[#6:57])(-[#8:59])-[#6:60]>>[#6:49](=[#8:50])(-[#6:51])-[#6:58](-[#6:57])(-[#8:59])-[#6:60]
EVODEX.1-Nm388 - Reaction Operator Nm
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[H]-[#6:58](-[#6:57])(-[#8:59])-[#6:60]>>[#6:49](=[#8:50])(-[#6:51])-[#6:58](-[#6:57])(-[#8:59])-[#6:60]
Source Full Reactions
EVODEX.1-R2032
[C:1]([C:2]([C:3]([C:4](=[O:5])[S:6][C:7]([C:8]([N:9]([C:10](=[O:11])[C:12]([C:13]([N:14]([C:15](=[O:16])[C@:17]([O:18][H:65])([C:19]([C:20]([H:66])([H:67])[H:68])([C:21]([H:69])([H:70])[H:71])[C:22]([O:23][P:24](=[O:25])([O:26][H:72])[O:27][P:28](=[O:29])([O:30][H:73])[O:31][C:32]([C@@:33]1([H:74])[O:34][C@:35]([N:36]2:[C:37]([H:75]):[N:38]:[C:39]3:[C:40]([N:41]([H:76])[H:77]):[N:42]:[C:43]([H:78]):[N:44]:[C:45]:2:3)([H:79])[C@@:46]([O:47][H:80])([H:81])[C@@:48]1([O:49][P:50](=[O:51])([O:52][H:82])[O:53][H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])([H:105])[H:106].[H][C@@:59]([C:58]([N+:55]([C:54]([H:120])([H:121])[H:122])([C:56]([H:107])([H:108])[H:109])[C:57]([H:110])([H:111])[H:112])([H:118])[H:119])([O:60][H:113])[C:61]([C:62](=[O:63])[O:64][H:114])([H:115])[H:116]>>[C:1]([C:2]([C:3]([C:4](=[O:5])[C@:59]([C:58]([N+:55]([C:54]([H:120])([H:121])[H:122])([C:56]([H:107])([H:108])[H:109])[C:57]([H:110])([H:111])[H:112])([H:118])[H:119])([O:60][H:113])[C:61]([C:62](=[O:63])[O:64][H:114])([H:115])[H:116])([H:100])[H:101])([H:102])[H:103])([H:104])([H:105])[H:106].[H][S:6][C:7]([C:8]([N:9]([C:10](=[O:11])[C:12]([C:13]([N:14]([C:15](=[O:16])[C@:17]([O:18][H:65])([C:19]([C:20]([H:66])([H:67])[H:68])([C:21]([H:69])([H:70])[H:71])[C:22]([O:23][P:24](=[O:25])([O:26][H:72])[O:27][P:28](=[O:29])([O:30][H:73])[O:31][C:32]([C@@:33]1([H:74])[O:34][C@:35]([N:36]2:[C:37]([H:75]):[N:38]:[C:39]3:[C:40]([N:41]([H:76])[H:77]):[N:42]:[C:43]([H:78]):[N:44]:[C:45]:2:3)([H:79])[C@@:46]([O:47][H:80])([H:81])[C@@:48]1([O:49][P:50](=[O:51])([O:52][H:82])[O:53][H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:95])([H:96])[H:97])([H:98])[H:99]