SMIRKS
[N:10]([C:11]([C:12]([C:13](=[O:14])[O:15][H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64]>>[H]OC(=O)[C@@]([H])(N([H])[C:13]([C:12]([C:11]([N:10]([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])=[O:14])C([H])([H])C([H])([H])SC([H])([H])[H].[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:15][H:58]
Derived Operators
EVODEX.1-F570 - Elemental Balance
| P | 2 |
| O | 11 |
| C | 15 |
| S | 1 |
| N | 6 |
| H | 24 |
EVODEX.1-M538 - Mass Difference
558.07012
EVODEX.1-E1393 - Reaction Operator E
[#6:17](-[#6@:15])(=[#8:18])-[#8:19]-[H:64]>>[#6](-[#16]-[#6](-[#6](-[#6@](-[#7](-[#6:17](-[#6@:15])=[#8:18])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H].[#8:19](-[#15](-[#8]-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])(=[#8])-[#8]-[H])-[H:64]
EVODEX.1-C842 - Reaction Operator C
[#6:17]-[#8:19]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].[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])-[#8:19]
EVODEX.1-N1053 - Reaction Operator N
[#6:17](-[#6@:15])(=[#8:18])-[#8:19]-[H:64]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17](-[#6@:15])=[#8:18])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].[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])-[#8:19]-[H:64]
EVODEX.1-Em21 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
EVODEX.1-Nm21 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
Source Full Reactions
EVODEX.1-R7773
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:55])([H:56])[H:57])([H:53])[H:54])([H:51])[H:52])([C:7](=[O:8])[O:9][H:49])[H:50])[H:47].[N:10]([C:11]([C:12]([C:13](=[O:14])[O:15][H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64].[N:16]([C:17]1:[N:18]:[C:19]([H:65]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:66]):[N:25]:2[C@:26]1([H:67])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:68])[O:34][P:35](=[O:36])([O:37][H:69])[O:38][P:39](=[O:40])([O:41][H:70])[O:42][H:71])([H:72])[H:73])([H:74])[C@:43]([O:44][H:75])([H:76])[C@:45]1([O:46][H:77])[H:78])([H:79])[H:80]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:13]([C:12]([C:11]([N:10]([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])=[O:14])[H:47])([C:7](=[O:8])[O:9][H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])([H:56])[H:57].[O:15]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:74])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:65]):[N:18]:[C:17]([N:16]([H:79])[H:80]):[C:22]:3:[N:23]:[C:24]:2[H:66])([H:67])[C@@:45]([O:46][H:77])([H:78])[C@@:43]1([O:44][H:75])[H:76])([H:72])[H:73])(=[O:32])[O:33][H:68])(=[O:36])[O:37][H:69])[H:58].[H][O:38][P:39](=[O:40])([O:41][H:70])[O:42][H:71]