SMIRKS
[O:41]=[C:42]([O:43][H:76])[C@:44]1([H:77])[C:45]([H:78])([H:79])[C:46]([H:80])([H:81])[C:47]([H:82])([H:83])[N:48]1[H:84]>>[H]OC(=O)[C@@]([H])(N([H])[C:42](=[O:41])[C@:44]1([H:77])[C:45]([H:78])([H:79])[C:46]([H:80])([H:81])[C:47]([H:82])([H:83])[N:48]1[H:84])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:43][H:76]
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-R7796
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:57])([H:58])[H:59])([H:55])[H:56])([H:53])[H:54])([C:7](=[O:8])[O:9][H:51])[H:52])[H:49].[N:10]([C:11]1:[N:12]:[C:13]([H:60]):[N:14]:[C:15]2:[C:16]:1:[N:17]:[C:18]([H:61]):[N:19]:2[C@:20]1([H:62])[O:21][C@@:22]([C:23]([O:24][P:25](=[O:26])([O:27][H:63])[O:28][P:29](=[O:30])([O:31][H:64])[O:32][P:33](=[O:34])([O:35][H:65])[O:36][H:66])([H:67])[H:68])([H:69])[C@:37]([O:38][H:70])([H:71])[C@:39]1([O:40][H:72])[H:73])([H:74])[H:75].[O:41]=[C:42]([O:43][H:76])[C@:44]1([H:77])[C:45]([H:78])([H:79])[C:46]([H:80])([H:81])[C:47]([H:82])([H:83])[N:48]1[H:84]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:42](=[O:41])[C@:44]1([H:77])[C:45]([H:78])([H:79])[C:46]([H:80])([H:81])[C:47]([H:82])([H:83])[N:48]1[H:84])[H:49])([C:7](=[O:8])[O:9][H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])([H:58])[H:59].[N:10]([C:11]1:[N:12]:[C:13]([H:60]):[N:14]:[C:15]2:[C:16]:1:[N:17]:[C:18]([H:61]):[N:19]:2[C@:20]1([H:62])[O:21][C@@:22]([C:23]([O:24][P:25](=[O:26])([O:27][H:63])[O:28][P:29](=[O:30])([O:31][H:64])[O:43][H:76])([H:67])[H:68])([H:69])[C@:37]([O:38][H:70])([H:71])[C@:39]1([O:40][H:72])[H:73])([H:74])[H:75].[H][O:32][P:33](=[O:34])([O:35][H:65])[O:36][H:66]