SMIRKS
[H]O[C:6]([C@@:4]([C:2]([C:1]([H:56])([H:57])[H:58])([C:3]([H:48])([H:49])[H:50])[H:55])([N:5]([H:51])[H:52])[H:54])=[O:7].[H][N:13]([C@:12]([C:10]([C:9]([H:67])([H:68])[H:69])([C:11]([H:59])([H:60])[H:61])[H:66])([C:14](=[O:15])[O:16][H:64])[H:65])[H:62].[H]O[C@@]1([H])[C@@]([H])(O[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:39][P:40](=[O:41])([O:42][H:75])[O:43][H:76]>>[C:1]([C:2]([C:3]([H:48])([H:49])[H:50])([C@@:4]([N:5]([H:51])[H:52])([C:6](=[O:7])[N:13]([C@:12]([C:10]([C:9]([H:67])([H:68])[H:69])([C:11]([H:59])([H:60])[H:61])[H:66])([C:14](=[O:15])[O:16][H:64])[H:65])[H:62])[H:54])[H:55])([H:56])([H:57])[H:58].[H][O:39][P:40](=[O:41])([O:42][H:75])[O:43][H:76]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-C175 - Reaction Operator C
[H]-[#8]-[#6:17].[H]-[#7:20].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[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])-[#8:56]>>[#6:17]-[#7:20].[H]-[#8:56]
EVODEX.1-N87 - Reaction Operator N
[H]-[#8]-[#6:17](-[#6:16])=[#8:18].[H]-[#7:20](-[#6@:21])-[H:93].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[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])-[#8:56]-[#15:57]>>[#6:16]-[#6:17](=[#8:18])-[#7:20](-[#6@:21])-[H:93].[H]-[#8:56]-[#15:57]
EVODEX.1-Em40 - Reaction Operator Em
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
EVODEX.1-Cm59 - Reaction Operator Cm
[#8]-[#6:46].[H]-[#7:49].[#15]-[#8:81]>>[#6:46]-[#7:49].[H]-[#8:81]
EVODEX.1-Nm45 - Reaction Operator Nm
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
Source Full Reactions
EVODEX.1-R7729
[C:1]([C:2]([C:3]([H:48])([H:49])[H:50])([C@@:4]([N:5]([H:51])[H:52])([C:6](=[O:7])[O:8][H:53])[H:54])[H:55])([H:56])([H:57])[H:58].[H][N:13]([C@:12]([C:10]([C:9]([H:67])([H:68])[H:69])([C:11]([H:59])([H:60])[H:61])[H:66])([C:14](=[O:15])[O:16][H:64])[H:65])[H:62].[N:17]([C:18]1:[N:19]:[C:20]([H:70]):[N:21]:[C:22]2:[C:23]:1:[N:24]:[C:25]([H:71]):[N:26]:2[C@:27]1([H:72])[O:28][C@@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:73])[O:35][P:36](=[O:37])([O:38][H:74])[O:39][P:40](=[O:41])([O:42][H:75])[O:43][H:76])([H:77])[H:78])([H:79])[C@:44]([O:45][H:80])([H:81])[C@:46]1([O:47][H:82])[H:83])([H:84])[H:85]>>[C:1]([C:2]([C:3]([H:48])([H:49])[H:50])([C@@:4]([N:5]([H:51])[H:52])([C:6](=[O:7])[N:13]([C@:12]([C:10]([C:9]([H:67])([H:68])[H:69])([C:11]([H:59])([H:60])[H:61])[H:66])([C:14](=[O:15])[O:16][H:64])[H:65])[H:62])[H:54])[H:55])([H:56])([H:57])[H:58].[H][O:39][P:40](=[O:41])([O:42][H:75])[O:43][H:76].[O:8]([P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:79])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:70]):[N:19]:[C:18]([N:17]([H:84])[H:85]):[C:23]:3:[N:24]:[C:25]:2[H:71])([H:72])[C@@:46]([O:47][H:82])([H:83])[C@@:44]1([O:45][H:80])[H:81])([H:77])[H:78])(=[O:33])[O:34][H:73])(=[O:37])[O:38][H:74])[H:53]