SMIRKS
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
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-R7777
[N:11]([C@@:12]([C:13]([C:14]1:[C:15]([H:54]):[C:16]([H:55]):[C:17]([H:56]):[C:18]([H:57]):[C:19]:1[H:58])([H:59])[H:60])([C:20](=[O:21])[O:22][H:61])[H:62])([H:63])[H:64].[H][N:7]([C@@:6]([C:5]([C:4]([C:2]([N:1]([H:73])[H:74])=[O:3])([H:71])[H:72])([H:69])[H:70])([C:8](=[O:9])[O:10][H:67])[H:68])[H:65].[N:23]([C:24]1:[N:25]:[C:26]([H:75]):[N:27]:[C:28]2:[C:29]:1:[N:30]:[C:31]([H:76]):[N:32]:2[C@:33]1([H:77])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:78])[O:41][P:42](=[O:43])([O:44][H:79])[O:45][P:46](=[O:47])([O:48][H:80])[O:49][H:81])([H:82])[H:83])([H:84])[C@:50]([O:51][H:85])([H:86])[C@:52]1([O:53][H:87])[H:88])([H:89])[H:90]>>[N:1]([C:2](=[O:3])[C:4]([C:5]([C@:6]([N:7]([C:20]([C@@:12]([N:11]([H:63])[H:64])([C:13]([C:14]1:[C:15]([H:54]):[C:16]([H:55]):[C:17]([H:56]):[C:18]([H:57]):[C:19]:1[H:58])([H:59])[H:60])[H:62])=[O:21])[H:65])([C:8](=[O:9])[O:10][H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74].[O:22]([P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:84])[O:34][C@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([H:75]):[N:25]:[C:24]([N:23]([H:89])[H:90]):[C:29]:3:[N:30]:[C:31]:2[H:76])([H:77])[C@@:52]([O:53][H:87])([H:88])[C@@:50]1([O:51][H:85])[H:86])([H:82])[H:83])(=[O:39])[O:40][H:78])(=[O:43])[O:44][H:79])[H:61].[H][O:45][P:46](=[O:47])([O:48][H:80])[O:49][H:81]