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:3]([C:2]([C:1]([H:102])([H:103])[H:104])([H:100])[H:101])=[O:4])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H]OC(=O)[C@:60]([C:59]([C:58]([C:57]([N:56]([C:54](=[N:53][H:118])[N:55]([H:105])[H:106])[H:117])([H:115])[H:116])([H:113])[H:114])([H:111])[H:112])([N:61]([H:107])[H:108])[H:110]>>[C:1]([C:2]([C:3](=[O:4])[C@:60]([C:59]([C:58]([C:57]([N:56]([C:54](=[N:53][H:118])[N:55]([H:105])[H:106])[H:117])([H:115])[H:116])([H:113])[H:114])([H:111])[H:112])([N:61]([H:107])[H:108])[H:110])([H:100])[H:101])([H:102])([H:103])[H:104]
Derived Operators
EVODEX.1-F345 - Elemental Balance
| P | -3 |
| O | -18 |
| C | -22 |
| S | -1 |
| N | -7 |
| H | -36 |
EVODEX.1-M351 - Mass Difference
-811.10528
EVODEX.1-E1134 - Reaction Operator E
[#6:11]-[#6:12](=[#8:13])-[#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].[#7:62]-[#6@@:63](-[#6:64])(-[#6](=[#8])-[#8]-[H])-[H:131]>>[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])(-[#6:64])-[H:131]
EVODEX.1-C325 - Reaction Operator C
[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]-[#6:20])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8]-[#6](=[#8])-[#6@@:71]>>[#6:20]-[#6:71]
EVODEX.1-N378 - 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]-[#6:20](-[#6:19])=[#8:21])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8]-[#6](=[#8])-[#6@@:71](-[#7:70])(-[#6:72])-[H:155]>>[#6:19]-[#6:20](=[#8:21])-[#6:71](-[#7:70])(-[#6:72])-[H:155]
EVODEX.1-Em460 - Reaction Operator Em
[#6]-[#16]-[#6:20](-[#6:19])=[#8:21].[#8]-[#6](=[#8])-[#6:71](-[#7:70])-[#6:72]>>[#6:19]-[#6:20](=[#8:21])-[#6:71](-[#7:70])-[#6:72]
EVODEX.1-Nm413 - Reaction Operator Nm
[#6]-[#16]-[#6:20](-[#6:19])=[#8:21].[#8]-[#6](=[#8])-[#6:71](-[#7:70])-[#6:72]>>[#6:19]-[#6:20](=[#8:21])-[#6:71](-[#7:70])-[#6:72]
Source Full Reactions
EVODEX.1-R2363
[C:1]([C:2]([C:3](=[O:4])[S:5][C:6]([C:7]([N:8]([C:9](=[O:10])[C:11]([C:12]([N:13]([C:14](=[O:15])[C@:16]([O:17][H:65])([C:18]([C:19]([H:66])([H:67])[H:68])([C:20]([H:69])([H:70])[H:71])[C:21]([O:22][P:23](=[O:24])([O:25][H:72])[O:26][P:27](=[O:28])([O:29][H:73])[O:30][C:31]([C@@:32]1([H:74])[O:33][C@:34]([N:35]2:[C:36]([H:75]):[N:37]:[C:38]3:[C:39]([N:40]([H:76])[H:77]):[N:41]:[C:42]([H:78]):[N:43]:[C:44]:2:3)([H:79])[C@@:45]([O:46][H:80])([H:81])[C@@:47]1([O:48][P:49](=[O:50])([O:51][H:82])[O:52][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][O:64][C:62]([C@:60]([C:59]([C:58]([C:57]([N:56]([C:54](=[N:53][H:118])[N:55]([H:105])[H:106])[H:117])([H:115])[H:116])([H:113])[H:114])([H:111])[H:112])([N:61]([H:107])[H:108])[H:110])=[O:63]>>[C:62](=[O:63])=[O:64].[C:1]([C:2]([C:3](=[O:4])[C@:60]([C:59]([C:58]([C:57]([N:56]([C:54](=[N:53][H:118])[N:55]([H:105])[H:106])[H:117])([H:115])[H:116])([H:113])[H:114])([H:111])[H:112])([N:61]([H:107])[H:108])[H:110])([H:100])[H:101])([H:102])([H:103])[H:104].[H][S:5][C:6]([C:7]([N:8]([C:9](=[O:10])[C:11]([C:12]([N:13]([C:14](=[O:15])[C@:16]([O:17][H:65])([C:18]([C:19]([H:66])([H:67])[H:68])([C:20]([H:69])([H:70])[H:71])[C:21]([O:22][P:23](=[O:24])([O:25][H:72])[O:26][P:27](=[O:28])([O:29][H:73])[O:30][C:31]([C@@:32]1([H:74])[O:33][C@:34]([N:35]2:[C:36]([H:75]):[N:37]:[C:38]3:[C:39]([N:40]([H:76])[H:77]):[N:41]:[C:42]([H:78]):[N:43]:[C:44]:2:3)([H:79])[C@@:45]([O:46][H:80])([H:81])[C@@:47]1([O:48][P:49](=[O:50])([O:51][H:82])[O:52][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]