SMIRKS
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@:4]2([H:55])[C@@:3]([C:2](=[C:1]([H:75])[H:76])[H:74])([H:43])[C@@:24]([C:25]([C@:26]3([H:60])[N:27]([H:61])[C@:28]([C:29](=[O:30])[O:31][H:62])([H:63])[C:32]([H:64])([H:65])[C:33]4:[C:34]3:[N:35]([H:66]):[C:36]3:[C:37]([H:67]):[C:38]([H:68]):[C:39]([H:69]):[C:40]([H:70]):[C:41]:4:3)([H:71])[H:72])([H:73])[C:19]([C:20](=[O:21])[O:22][C:23]([H:57])([H:58])[H:59])=[C:18]([H:56])[O:17]2)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]>>[H]O[C@:4]1([H:55])[C@@:3]([C:2](=[C:1]([H:75])[H:76])[H:74])([H:43])[C@@:24]([C:25]([C@:26]2([H:60])[N:27]([H:61])[C@:28]([C:29](=[O:30])[O:31][H:62])([H:63])[C:32]([H:64])([H:65])[C:33]3:[C:34]2:[N:35]([H:66]):[C:36]2:[C:37]([H:67]):[C:38]([H:68]):[C:39]([H:69]):[C:40]([H:70]):[C:41]:3:2)([H:71])[H:72])([H:73])[C:19]([C:20](=[O:21])[O:22][C:23]([H:57])([H:58])[H:59])=[C:18]([H:56])[O:17]1
Derived Operators
EVODEX.1-F43 - Elemental Balance
| O | -5 |
| C | -6 |
| H | -10 |
EVODEX.1-M30 - Mass Difference
-162.0528
EVODEX.1-E522 - Reaction Operator E
[#6:3]-[#6@@:4](-[#8:5]-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H:50])-[#8:17]>>[#6:3]-[#6:4](-[#8:5]-[H])(-[H:50])-[#8:17]
EVODEX.1-C168 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:7])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-1(-[H])-[#8]-[H]>>[H]-[#8]-[#6@:7]
EVODEX.1-N455 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@:4](-[H:37])(-[#6:3])-[#8:17])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]>>[H]-[#8]-[#6@@:4](-[H:37])(-[#6:3])-[#8:17]
Source Full Reactions
EVODEX.1-R5166
[C:1](=[C:2]([C@@:3]1([H:43])[C@@:4]([O:5][C@@:6]2([H:44])[O:7][C@:8]([C:9]([O:10][H:45])([H:46])[H:47])([H:48])[C@@:11]([O:12][H:49])([H:50])[C@:13]([O:14][H:51])([H:52])[C@@:15]2([O:16][H:53])[H:54])([H:55])[O:17][C:18]([H:56])=[C:19]([C:20](=[O:21])[O:22][C:23]([H:57])([H:58])[H:59])[C@:24]1([C:25]([C@:26]1([H:60])[N:27]([H:61])[C@:28]([C:29](=[O:30])[O:31][H:62])([H:63])[C:32]([H:64])([H:65])[C:33]2:[C:34]1:[N:35]([H:66]):[C:36]1:[C:37]([H:67]):[C:38]([H:68]):[C:39]([H:69]):[C:40]([H:70]):[C:41]:2:1)([H:71])[H:72])[H:73])[H:74])([H:75])[H:76].[H][O:42][H:77]>>[C:1](=[C:2]([C@@:3]1([H:43])[C@:4]([O:42][H:77])([H:55])[O:17][C:18]([H:56])=[C:19]([C:20](=[O:21])[O:22][C:23]([H:57])([H:58])[H:59])[C@:24]1([C:25]([C@:26]1([H:60])[N:27]([H:61])[C@:28]([C:29](=[O:30])[O:31][H:62])([H:63])[C:32]([H:64])([H:65])[C:33]2:[C:34]1:[N:35]([H:66]):[C:36]1:[C:37]([H:67]):[C:38]([H:68]):[C:39]([H:69]):[C:40]([H:70]):[C:41]:2:1)([H:71])[H:72])[H:73])[H:74])([H:75])[H:76].[H][O:5][C:6]1([H:44])[O:7][C@:8]([C:9]([O:10][H:45])([H:46])[H:47])([H:48])[C@@:11]([O:12][H:49])([H:50])[C@:13]([O:14][H:51])([H:52])[C@@:15]1([O:16][H:53])[H:54]