SMIRKS
[H][N:6]([C@@:5]([C:4]([C:2]([N:1]([H:70])[H:71])=[O:3])([H:68])[H:69])([C:7](=[O:8])[O:9][H:66])[H:67])[H:64].[H]OP(=O)(O[H])O[P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:81])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:72]):[N:24]:[C:23]([N:22]([H:86])[H:87]):[C:28]:3:[N:29]:[C:30]:2[H:73])([H:74])[C@@:51]([O:52][H:84])([H:85])[C@@:49]1([O:50][H:82])[H:83])([H:79])[H:80])(=[O:38])[O:39][H:75])(=[O:42])[O:43][H:76]>>[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:6]([C@@:5]([C:4]([C:2]([N:1]([H:70])[H:71])=[O:3])([H:68])[H:69])([C:7](=[O:8])[O:9][H:66])[H:67])[H:64])N([H])[H]):C([H]):C:1[H].[H]O[P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:81])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:72]):[N:24]:[C:23]([N:22]([H:86])[H:87]):[C:28]:3:[N:29]:[C:30]:2[H:73])([H:74])[C@@:51]([O:52][H:84])([H:85])[C@@:49]1([O:50][H:82])[H:83])([H:79])[H:80])(=[O:38])[O:39][H:75])(=[O:42])[O:43][H:76]
Derived Operators
EVODEX.1-F573 - Elemental Balance
| P | -1 |
| O | -2 |
| C | 9 |
| N | 1 |
| H | 8 |
EVODEX.1-M541 - Mass Difference
67.10214
EVODEX.1-E1396 - Reaction Operator E
[#7:1](-[#6@@:2])(-[H:56])-[H].([#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:69])-[#6@:49](-[#6@:30])(-[#8:50])-[H:71])>>[#7:1](-[#6@@:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])=[#8])-[H:56].([#8]-[H].[#8:50]-[#6@:49](-[#6@:30])(-[H:71])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:69])
EVODEX.1-C844 - Reaction Operator C
[H]-[#7:6].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:6])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8]
EVODEX.1-N1055 - Reaction Operator N
[H]-[#7:6](-[#6@@:5])-[H:56].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:6](-[#6@@:5])-[H:56])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8]
Source Full Reactions
EVODEX.1-R7776
[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:53]):[C:15]([H:54]):[C:16]([H:55]):[C:17]([H:56]):[C:18]:1[H:57])([H:58])[H:59])([C:19](=[O:20])[O:21][H:60])[H:61])([H:62])[H:63].[H][N:6]([C@@:5]([C:4]([C:2]([N:1]([H:70])[H:71])=[O:3])([H:68])[H:69])([C:7](=[O:8])[O:9][H:66])[H:67])[H:64].[N:22]([C:23]1:[N:24]:[C:25]([H:72]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:73]):[N:31]:2[C@:32]1([H:74])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:75])[O:40][P:41](=[O:42])([O:43][H:76])[O:44][P:45](=[O:46])([O:47][H:77])[O:48][H:78])([H:79])[H:80])([H:81])[C@:49]([O:50][H:82])([H:83])[C@:51]1([O:52][H:84])[H:85])([H:86])[H:87]>>[N:1]([C:2](=[O:3])[C:4]([C@:5]([N:6]([C:19]([C@@:11]([N:10]([H:62])[H:63])([C:12]([C:13]1:[C:14]([H:53]):[C:15]([H:54]):[C:16]([H:55]):[C:17]([H:56]):[C:18]:1[H:57])([H:58])[H:59])[H:61])=[O:20])[H:64])([C:7](=[O:8])[O:9][H:66])[H:67])([H:68])[H:69])([H:70])[H:71].[O:21]([P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:81])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:72]):[N:24]:[C:23]([N:22]([H:86])[H:87]):[C:28]:3:[N:29]:[C:30]:2[H:73])([H:74])[C@@:51]([O:52][H:84])([H:85])[C@@:49]1([O:50][H:82])[H:83])([H:79])[H:80])(=[O:38])[O:39][H:75])(=[O:42])[O:43][H:76])[H:60].[H][O:44][P:45](=[O:46])([O:47][H:77])[O:48][H:78]