SMIRKS
[H]C1:C(O[C@@:13]2([H:53])[C@@:11]([O:12][H:44])([H:45])[C@:9]([O:10][H:42])([H:43])[C@:8]([O:7][C@:6]3([H:58])[C@@:5]([N:4]([C:2]([C:1]([H:68])([H:69])[H:70])=[O:3])[H:67])([H:40])[C@:37]([O:38][H:65])([H:66])[C@@:35]([O:36][H:63])([H:64])[C@:32]([C:33]([O:34][H:59])([H:60])[H:61])([H:62])[O:31]3)([H:41])[C@:28]([C:29]([O:30][H:54])([H:55])[H:56])([H:57])[O:27]2):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H].[H][O:39][H:71]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:40])[C@:6]([O:7][C@:8]2([H:41])[C@@:9]([O:10][H:42])([H:43])[C@:11]([O:12][H:44])([H:45])[C@@:13]([O:39][H:71])([H:53])[O:27][C@@:28]2([C:29]([O:30][H:54])([H:55])[H:56])[H:57])([H:58])[O:31][C@@:32]([C:33]([O:34][H:59])([H:60])[H:61])([H:62])[C@:35]([O:36][H:63])([H:64])[C@@:37]1([O:38][H:65])[H:66])[H:67])([H:68])([H:69])[H:70]
Derived Operators
EVODEX.1-F231 - Elemental Balance
| O | -3 |
| C | -10 |
| H | -8 |
EVODEX.1-M48 - Mass Difference
-176.04734
EVODEX.1-E950 - Reaction Operator E
[#8:10]-[#6@:11](-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])(-[H:49])-[#6@@:25].[#8:39](-[H:71])-[H]>>[#8:10]-[#6@:11](-[#8:39]-[H:71])(-[H:49])-[#6@@:25]
EVODEX.1-C1406 - Reaction Operator C
([H]-[#6]1:[#6](-[#8]-[#6@@:13]-[#6@@:11]-[#6@:9]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[#6@:37]-[#6@@:35]-[#6@:32].[#6@:28]).[H]-[#8:39]>>([#8:39]-[#6@@:13]-[#6@:11]-[#6@@:9].[#6@@:28].[#6@@:32]-[#6@:35]-[#6@@:37])
EVODEX.1-N1788 - Reaction Operator N
([H]-[#6]1:[#6](-[#8]-[#6@@:13]2(-[H:53])-[#6@@:11](-[#8:12])(-[H:45])-[#6@:9](-[#8:10])(-[H:43])-[#6@:8]-[#6@:28](-[#6:29])(-[H:57])-[#8:27]-2):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[#8:38]-[#6@@:37](-[#6@@:5])(-[H:66])-[#6@@:35](-[#8:36])(-[H:64])-[#6@:32](-[#6:33])(-[H:62])-[#8:31]).[H]-[#8:39]-[H:71]>>([#8:10]-[#6@:9]1(-[#6@:8]-[#6@:28](-[#8:27]-[#6@:13](-[#6@@:11]-1(-[#8:12])-[H:45])(-[#8:39]-[H:71])-[H:53])(-[#6:29])-[H:57])-[H:43].[#8:31]-[#6@@:32](-[#6:33])(-[H:62])-[#6@:35](-[#8:36])(-[H:64])-[#6@@:37](-[#6@@:5])(-[#8:38])-[H:66])
EVODEX.1-Em124 - Reaction Operator Em
[#6]-[#8]-[#6:13](-[#6:11])-[#8:27].[H]-[#8:39]>>[#6:11]-[#6:13](-[#8:39])-[#8:27]
EVODEX.1-Nm158 - Reaction Operator Nm
[#6]-[#8]-[#6:13](-[#6:11])-[#8:27].[H]-[#8:39]>>[#6:11]-[#6:13](-[#8:39])-[#8:27]
Source Full Reactions
EVODEX.1-R5332
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:40])[C@:6]([O:7][C@:8]2([H:41])[C@@:9]([O:10][H:42])([H:43])[C@:11]([O:12][H:44])([H:45])[C@@:13]([O:14][C:15]3:[C:16]([H:46]):[C:17]([H:47]):[C:18]4:[C:19]([C:20]([H:48])([H:49])[H:50]):[C:21]([H:51]):[C:22](=[O:23]):[O:24]:[C:25]:4:[C:26]:3[H:52])([H:53])[O:27][C@@:28]2([C:29]([O:30][H:54])([H:55])[H:56])[H:57])([H:58])[O:31][C@@:32]([C:33]([O:34][H:59])([H:60])[H:61])([H:62])[C@:35]([O:36][H:63])([H:64])[C@@:37]1([O:38][H:65])[H:66])[H:67])([H:68])([H:69])[H:70].[H][O:39][H:71]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:40])[C@:6]([O:7][C@:8]2([H:41])[C@@:9]([O:10][H:42])([H:43])[C@:11]([O:12][H:44])([H:45])[C@@:13]([O:39][H:71])([H:53])[O:27][C@@:28]2([C:29]([O:30][H:54])([H:55])[H:56])[H:57])([H:58])[O:31][C@@:32]([C:33]([O:34][H:59])([H:60])[H:61])([H:62])[C@:35]([O:36][H:63])([H:64])[C@@:37]1([O:38][H:65])[H:66])[H:67])([H:68])([H:69])[H:70].[H][O:14][C:15]1:[C:16]([H:46]):[C:17]([H:47]):[C:18]2:[C:19]([C:20]([H:48])([H:49])[H:50]):[C:21]([H:51]):[C:22](=[O:23]):[O:24]:[C:25]:2:[C:26]:1[H:52]