SMIRKS
[H]O[C:14]([C@@:11]([N:10]([H:64])[H:65])([C:12]([O:13][H:59])([H:60])[H:61])[H:63])=[O:15].[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:71])[O:43][H:72]>>[H]OC(=O)[C@@]([H])(N([H])[C:14]([C@@:11]([N:10]([H:64])[H:65])([C:12]([O:13][H:59])([H:60])[H:61])[H:63])=[O:15])C([H])([H])C([H])([H])SC([H])([H])[H].[H][O:39][P:40](=[O:41])([O:42][H:71])[O:43][H:72]
Derived Operators
EVODEX.1-F571 - Elemental Balance
| P | -2 |
| O | -8 |
| C | -5 |
| S | 1 |
| N | -4 |
| H | -4 |
EVODEX.1-M539 - Mass Difference
-277.97841999999997
EVODEX.1-E1394 - Reaction Operator E
[#6:17](-[#6@:15])(=[#8:18])-[#8]-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:42]-[#15:43])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#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].[#8:42](-[#15:43])-[H]
EVODEX.1-C825 - Reaction Operator C
[H]-[#8]-[#6:18].[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])-[#8:43]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:18])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].[H]-[#8:43]
EVODEX.1-N1036 - Reaction Operator N
[H]-[#8]-[#6:18](-[#6@@:11])=[#8:19].[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])-[#8:43]-[#15:44]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:18](-[#6@@:11])=[#8:19])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].[H]-[#8:43]-[#15:44]
EVODEX.1-Em23 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
EVODEX.1-Nm23 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
Source Full Reactions
EVODEX.1-R7830
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:56])([H:57])[H:58])([H:54])[H:55])([H:52])[H:53])([C:7](=[O:8])[O:9][H:50])[H:51])[H:48].[N:10]([C@@:11]([C:12]([O:13][H:59])([H:60])[H:61])([C:14](=[O:15])[O:16][H:62])[H:63])([H:64])[H:65].[N:17]([C:18]1:[N:19]:[C:20]([H:66]):[N:21]:[C:22]2:[C:23]:1:[N:24]:[C:25]([H:67]):[N:26]:2[C@:27]1([H:68])[O:28][C@@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:69])[O:35][P:36](=[O:37])([O:38][H:70])[O:39][P:40](=[O:41])([O:42][H:71])[O:43][H:72])([H:73])[H:74])([H:75])[C@:44]([O:45][H:76])([H:77])[C@:46]1([O:47][H:78])[H:79])([H:80])[H:81]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:14]([C@@:11]([N:10]([H:64])[H:65])([C:12]([O:13][H:59])([H:60])[H:61])[H:63])=[O:15])[H:48])([C:7](=[O:8])[O:9][H:50])[H:51])([H:52])[H:53])([H:54])[H:55])([H:56])([H:57])[H:58].[O:16]([P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:75])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:66]):[N:19]:[C:18]([N:17]([H:80])[H:81]):[C:23]:3:[N:24]:[C:25]:2[H:67])([H:68])[C@@:46]([O:47][H:78])([H:79])[C@@:44]1([O:45][H:76])[H:77])([H:73])[H:74])(=[O:33])[O:34][H:69])(=[O:37])[O:38][H:70])[H:62].[H][O:39][P:40](=[O:41])([O:42][H:71])[O:43][H:72]