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])[C:27]4:[N:28]([H:61]):[C:29]5:[C:30]([H:62]):[C:31]([H:63]):[C:32]([H:64]):[C:33]([H:65]):[C:34]:5:[C:35]:4[C:36]([H:66])([H:67])[C:37]([H:68])([H:69])[N:38]3[C:39](=[O:40])[O:41][H:70])([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: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])[C:27]2:[N:28]([H:61]):[C:29]3:[C:30]([H:62]):[C:31]([H:63]):[C:32]([H:64]):[C:33]([H:65]):[C:34]:3:[C:35]:2[C:36]([H:66])([H:67])[C:37]([H:68])([H:69])[N:38]1[C:39](=[O:40])[O:41][H:70])([H:71])[H:72])[H:73])[H:74])([H:75])[H:76]
Derived Operators
EVODEX.1-F359 - Elemental Balance
| O | -6 |
| C | -6 |
| H | -12 |
EVODEX.1-M41 - Mass Difference
-180.06336000000002
EVODEX.1-E1097 - Reaction Operator E
[#8:7]-[#6@:8](-[#8]-[#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:41])-[#6@@:21].[#8:28](-[H:53])-[H]>>[#8:7]-[#6@:8](-[#8:28]-[H:53])(-[H:41])-[#6@@:21]
EVODEX.1-C897 - Reaction Operator C
([H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:4])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[#6@@:24]).[H]-[#8:39]>>([#8:39]-[#6@:4].[#6@:24])
EVODEX.1-N1128 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:4](-[H:51])(-[#6:3]-[#6@@:24](-[#6:25])(-[H:67])-[#6:19])-[#8:17])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:39]-[H:72]>>[#6:3](-[#6@:4](-[#8:39]-[H:72])(-[H:51])-[#8:17])-[#6@@:24](-[#6:19])(-[#6:25])-[H:67]
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-R5167
[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])[C:27]2:[N:28]([H:61]):[C:29]3:[C:30]([H:62]):[C:31]([H:63]):[C:32]([H:64]):[C:33]([H:65]):[C:34]:3:[C:35]:2[C:36]([H:66])([H:67])[C:37]([H:68])([H:69])[N:38]1[C:39](=[O:40])[O:41][H:70])([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])[C:27]2:[N:28]([H:61]):[C:29]3:[C:30]([H:62]):[C:31]([H:63]):[C:32]([H:64]):[C:33]([H:65]):[C:34]:3:[C:35]:2[C:36]([H:66])([H:67])[C:37]([H:68])([H:69])[N:38]1[C:39](=[O:40])[O:41][H:70])([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]