SMIRKS
[H][N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:69])([H:70])[H:71])([H:72])[H:73])([C:8](=[O:9])[O:10][H:74])[H:75])[H:76]>>[H]C1:C([H]):C([H]):C2:C(:C:1[H]):C(C([H])([H])[C@@]([H])(C(=O)[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:69])([H:70])[H:71])([H:72])[H:73])([C:8](=[O:9])[O:10][H:74])[H:75])[H:76])N([H])[H]):C([H]):N:2[H]
Derived Operators
EVODEX.1-F198 - Elemental Balance
| O | 1 |
| C | 11 |
| N | 2 |
| H | 10 |
EVODEX.1-M276 - Mass Difference
186.0794
EVODEX.1-E899 - Reaction Operator E
[#7:1](-[#6@@:2])(-[H:59])-[H]>>[#7:1](-[#6@@:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])-[H])=[#8])-[H:59]
EVODEX.1-C850 - Reaction Operator C
[H]-[#7:1]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1])-[#7](-[H])-[H]):[#6](-[H]):[#7]:2-[H]
EVODEX.1-N1061 - Reaction Operator N
[H]-[#7:1](-[#6@@:2])-[H:59]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6@@:2])-[H:59])-[#7](-[H])-[H]):[#6](-[H]):[#7]:2-[H]
Source Full Reactions
EVODEX.1-R7805
[N:11]([C@@:12]([C:13]([C:14]1:[C:15]([H:57]):[N:16]([H:58]):[C:17]2:[C:18]([H:59]):[C:19]([H:60]):[C:20]([H:61]):[C:21]([H:62]):[C:22]:1:2)([H:63])[H:64])([C:23](=[O:24])[O:25][H:65])[H:66])([H:67])[H:68].[H][N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:69])([H:70])[H:71])([H:72])[H:73])([C:8](=[O:9])[O:10][H:74])[H:75])[H:76].[N:26]([C:27]1:[N:28]:[C:29]([H:78]):[N:30]:[C:31]2:[C:32]:1:[N:33]:[C:34]([H:79]):[N:35]:2[C@:36]1([H:80])[O:37][C@@:38]([C:39]([O:40][P:41](=[O:42])([O:43][H:81])[O:44][P:45](=[O:46])([O:47][H:82])[O:48][P:49](=[O:50])([O:51][H:83])[O:52][H:84])([H:85])[H:86])([H:87])[C@:53]([O:54][H:88])([H:89])[C@:55]1([O:56][H:90])[H:91])([H:92])[H:93]>>[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:69])([H:70])[H:71])([H:72])[H:73])([C:8](=[O:9])[O:10][H:74])[H:75])([C:23]([C@@:12]([N:11]([H:67])[H:68])([C:13]([C:14]1:[C:15]([H:57]):[N:16]([H:58]):[C:17]2:[C:18]([H:59]):[C:19]([H:60]):[C:20]([H:61]):[C:21]([H:62]):[C:22]:1:2)([H:63])[H:64])[H:66])=[O:24])[H:76].[O:25]([P:45]([O:44][P:41]([O:40][C:39]([C@@:38]1([H:87])[O:37][C@:36]([N:35]2:[C:31]3:[N:30]:[C:29]([H:78]):[N:28]:[C:27]([N:26]([H:92])[H:93]):[C:32]:3:[N:33]:[C:34]:2[H:79])([H:80])[C@@:55]([O:56][H:90])([H:91])[C@@:53]1([O:54][H:88])[H:89])([H:85])[H:86])(=[O:42])[O:43][H:81])(=[O:46])[O:47][H:82])[H:65].[H][O:48][P:49](=[O:50])([O:51][H:83])[O:52][H:84]