SMIRKS
[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:10]([C:9]1:[C:8]([H:45]):[C:7]2:[O:6]:[C:4](=[O:5]):[C:3]([H:44]):[C:2]([C:1]([H:78])([H:79])[H:80]):[C:42]:2:[C:41]([H:77]):[C:40]:1[H:76])[H:75])N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])[H])C([H])([H])C2:C([H]):C([H]):C([H]):C([H]):C:2[H])C([H])([H])C([H])([H])C1([H])[H]>>[H][N:10]([C:9]1:[C:8]([H:45]):[C:7]2:[O:6]:[C:4](=[O:5]):[C:3]([H:44]):[C:2]([C:1]([H:78])([H:79])[H:80]):[C:42]:2:[C:41]([H:77]):[C:40]:1[H:76])[H:75]
Derived Operators
EVODEX.1-F501 - Elemental Balance
| O | -3 |
| C | -20 |
| N | -6 |
| H | -28 |
EVODEX.1-M474 - Mass Difference
-400.22254
EVODEX.1-E1319 - Reaction Operator E
[#6:13]-[#7:14](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6](=[#8])-[#6@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])-[H])-[H])-[H:84]>>[#6:13]-[#7:14](-[H:84])-[H]
EVODEX.1-C638 - Reaction Operator C
[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:14])-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H]>>[H]-[#7:14]
EVODEX.1-N793 - Reaction Operator N
[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:14](-[#6:13])-[H:84])-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H]>>[H]-[#7:14](-[#6:13])-[H:84]
Source Full Reactions
EVODEX.1-R5849
[C:1]([C:2]1:[C:3]([H:44]):[C:4](=[O:5]):[O:6]:[C:7]2:[C:8]([H:45]):[C:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:46])[N:20]([H:47])[H:48])[H:49])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55])([N:21]([C:22](=[O:23])[C@:24]3([H:56])[C:25]([H:57])([H:58])[C:26]([H:59])([H:60])[C:27]([H:61])([H:62])[N:28]3[C:29](=[O:30])[C@@:31]([N:32]([H:63])[H:64])([C:33]([C:34]3:[C:35]([H:65]):[C:36]([H:66]):[C:37]([H:67]):[C:38]([H:68]):[C:39]:3[H:69])([H:70])[H:71])[H:72])[H:73])[H:74])[H:75]):[C:40]([H:76]):[C:41]([H:77]):[C:42]:1:2)([H:78])([H:79])[H:80].[H][O:43][H:81]>>[C:11](=[O:12])([C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:46])[N:20]([H:47])[H:48])[H:49])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55])([N:21]([C:22](=[O:23])[C@:24]1([H:56])[C:25]([H:57])([H:58])[C:26]([H:59])([H:60])[C:27]([H:61])([H:62])[N:28]1[C:29](=[O:30])[C@@:31]([N:32]([H:63])[H:64])([C:33]([C:34]1:[C:35]([H:65]):[C:36]([H:66]):[C:37]([H:67]):[C:38]([H:68]):[C:39]:1[H:69])([H:70])[H:71])[H:72])[H:73])[H:74])[O:43][H:81].[H][N:10]([C:9]1:[C:8]([H:45]):[C:7]2:[O:6]:[C:4](=[O:5]):[C:3]([H:44]):[C:2]([C:1]([H:78])([H:79])[H:80]):[C:42]:2:[C:41]([H:77]):[C:40]:1[H:76])[H:75]