SMIRKS
[H][N:1]([C:2]([C:3](=[O:4])[O:5][H:53])([H:54])[H:55])[H:56].[N:6]([C@@:7]([C:8]([C:9]([C:10](=[O:11])[N:12]([C@@:13]([C:14]([S:15][H:74])([H:75])[H:76])([C:16](=[O:17])[O:18][H:77])[H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([C:19](=[O:20])[O:21][H:84])[H:85])([H:86])[H:87]>>[N:1]([C:2]([C:3](=[O:4])[O:5][H:53])([H:54])[H:55])([C:16]([C@@:13]([N:12]([C:10]([C:9]([C:8]([C@:7]([N:6]([H:86])[H:87])([C:19](=[O:20])[O:21][H:84])[H:85])([H:82])[H:83])([H:80])[H:81])=[O:11])[H:79])([C:14]([S:15][H:74])([H:75])[H:76])[H:78])=[O:17])[H:56].[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:18][H:77]
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-R7688
[H][N:1]([C:2]([C:3](=[O:4])[O:5][H:53])([H:54])[H:55])[H:56].[N:22]([C:23]1:[N:24]:[C:25]([H:58]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:59]):[N:31]:2[C@:32]1([H:60])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:61])[O:40][P:41](=[O:42])([O:43][H:62])[O:44][P:45](=[O:46])([O:47][H:63])[O:48][H:64])([H:65])[H:66])([H:67])[C@:49]([O:50][H:68])([H:69])[C@:51]1([O:52][H:70])[H:71])([H:72])[H:73].[N:6]([C@@:7]([C:8]([C:9]([C:10](=[O:11])[N:12]([C@@:13]([C:14]([S:15][H:74])([H:75])[H:76])([C:16](=[O:17])[O:18][H:77])[H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([C:19](=[O:20])[O:21][H:84])[H:85])([H:86])[H:87]>>[N:1]([C:2]([C:3](=[O:4])[O:5][H:53])([H:54])[H:55])([C:16]([C@@:13]([N:12]([C:10]([C:9]([C:8]([C@:7]([N:6]([H:86])[H:87])([C:19](=[O:20])[O:21][H:84])[H:85])([H:82])[H:83])([H:80])[H:81])=[O:11])[H:79])([C:14]([S:15][H:74])([H:75])[H:76])[H:78])=[O:17])[H:56].[O:18]([P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:67])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:58]):[N:24]:[C:23]([N:22]([H:72])[H:73]):[C:28]:3:[N:29]:[C:30]:2[H:59])([H:60])[C@@:51]([O:52][H:70])([H:71])[C@@:49]1([O:50][H:68])[H:69])([H:65])[H:66])(=[O:38])[O:39][H:61])(=[O:42])[O:43][H:62])[H:77].[H][O:44][P:45](=[O:46])([O:47][H:63])[O:48][H:64]