SMIRKS
[H][N:4]([C:3]([C:2]([C:1]([H:61])([H:62])[H:63])([C:5](=[O:6])[O:7][H:59])[H:60])([H:57])[H:58])[H:55].[N:8]([C@@:9]([C:10]([C:11]([C:12](=[O:13])[N:14]([C@@:15]([C:16]([S:17][H:80])([H:81])[H:82])([C:18](=[O:19])[O:20][H:83])[H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([C:21](=[O:22])[O:23][H:90])[H:91])([H:92])[H:93]>>[C:1]([C:2]([C:3]([N:4]([C:18]([C@@:15]([N:14]([C:12]([C:11]([C:10]([C@:9]([N:8]([H:92])[H:93])([C:21](=[O:22])[O:23][H:90])[H:91])([H:88])[H:89])([H:86])[H:87])=[O:13])[H:85])([C:16]([S:17][H:80])([H:81])[H:82])[H:84])=[O:19])[H:55])([H:57])[H:58])([C:5](=[O:6])[O:7][H:59])[H:60])([H:61])([H:62])[H:63].[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:20][H:83]
Derived Operators
EVODEX.1-F112 - Elemental Balance
| P | 2 |
| O | 9 |
| C | 10 |
| N | 5 |
| H | 13 |
EVODEX.1-M32 - Mass Difference
409.01899
EVODEX.1-E717 - Reaction Operator E
([#6:19]-[#6@:20](-[#7:21])(-[#6:38])-[H:103].[#6:31]-[#6:32](=[#8:33])-[#8:34]-[H:92]).[#7:9](-[#6@:8])(-[H:114])-[H]>>([#7:9](-[#6@:8])(-[#6:32](-[#6:31])=[#8:33])-[H:114].[#7:21]-[#6@@:20](-[#6:19])(-[#6:38])-[H:103]).[#8:34](-[#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:92]
EVODEX.1-C173 - Reaction Operator C
[H]-[#7:1].([#6:15]-[#8:17].[#6@@:6])>>([#7:1]-[#6:15].[#6@:6]).[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])-[#8:17]
EVODEX.1-N1176 - Reaction Operator N
[H]-[#7:1](-[#6:2])-[H:57].([#7:5]-[#6@@:6](-[#6:7])(-[#6:18])-[H:86].[#6:15](-[#6@@:12])(=[#8:16])-[#8:17]-[H:78])>>([#7:1](-[#6:2])(-[#6:15](-[#6@@:12])=[#8:16])-[H:57].[#6:7]-[#6@:6](-[#7:5])(-[#6:18])-[H:86]).[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])-[#8:17]-[H:78]
EVODEX.1-Em41 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:49]-[#6:48]>>[#6:40]-[#6:42](=[#8:43])-[#7:49]-[#6:48].[#8]-[#15](=[#8])(-[#8])-[#8:44]
EVODEX.1-Nm46 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:49]-[#6:48]>>[#6:40]-[#6:42](=[#8:43])-[#7:49]-[#6:48].[#8]-[#15](=[#8])(-[#8])-[#8:44]
Source Full Reactions
EVODEX.1-R7694
[H][N:4]([C:3]([C:2]([C:1]([H:61])([H:62])[H:63])([C:5](=[O:6])[O:7][H:59])[H:60])([H:57])[H:58])[H:55].[N:24]([C:25]1:[N:26]:[C:27]([H:64]):[N:28]:[C:29]2:[C:30]:1:[N:31]:[C:32]([H:65]):[N:33]:2[C@:34]1([H:66])[O:35][C@@:36]([C:37]([O:38][P:39](=[O:40])([O:41][H:67])[O:42][P:43](=[O:44])([O:45][H:68])[O:46][P:47](=[O:48])([O:49][H:69])[O:50][H:70])([H:71])[H:72])([H:73])[C@:51]([O:52][H:74])([H:75])[C@:53]1([O:54][H:76])[H:77])([H:78])[H:79].[N:8]([C@@:9]([C:10]([C:11]([C:12](=[O:13])[N:14]([C@@:15]([C:16]([S:17][H:80])([H:81])[H:82])([C:18](=[O:19])[O:20][H:83])[H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([C:21](=[O:22])[O:23][H:90])[H:91])([H:92])[H:93]>>[C:1]([C:2]([C:3]([N:4]([C:18]([C@@:15]([N:14]([C:12]([C:11]([C:10]([C@:9]([N:8]([H:92])[H:93])([C:21](=[O:22])[O:23][H:90])[H:91])([H:88])[H:89])([H:86])[H:87])=[O:13])[H:85])([C:16]([S:17][H:80])([H:81])[H:82])[H:84])=[O:19])[H:55])([H:57])[H:58])([C:5](=[O:6])[O:7][H:59])[H:60])([H:61])([H:62])[H:63].[O:20]([P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:73])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:64]):[N:26]:[C:25]([N:24]([H:78])[H:79]):[C:30]:3:[N:31]:[C:32]:2[H:65])([H:66])[C@@:53]([O:54][H:76])([H:77])[C@@:51]1([O:52][H:74])[H:75])([H:71])[H:72])(=[O:40])[O:41][H:67])(=[O:44])[O:45][H:68])[H:83].[H][O:46][P:47](=[O:48])([O:49][H:69])[O:50][H:70]