SMIRKS
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@:4]2([H:53])[C@:3]([C:2](=[C:1]([H:75])[H:76])[H:74])([H:41])[C@:24]([C:25]([C@:26]3([H:58])[N:27]([H:59])[C:28]([H:60])([H:61])[C:29]([H:62])([H:63])[C:30]4:[C:31]3:[N:32]([H:64]):[C:33]3:[C:34]([C:35]([H:65])([H:66])[H:67]):[C:36]([H:68]):[C:37]([H:69]):[C:38]([H:70]):[C:39]:4:3)([H:71])[H:72])([H:73])[C:19]([C:20](=[O:21])[O:22][C:23]([H:55])([H:56])[H:57])=[C:18]([H:54])[O:17]2)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H].[H][O:40][H:77]>>[C:1](=[C:2]([C@:3]1([H:41])[C@:4]([O:40][H:77])([H:53])[O:17][C:18]([H:54])=[C:19]([C:20](=[O:21])[O:22][C:23]([H:55])([H:56])[H:57])[C@@:24]1([C:25]([C@:26]1([H:58])[N:27]([H:59])[C:28]([H:60])([H:61])[C:29]([H:62])([H:63])[C:30]2:[C:31]1:[N:32]([H:64]):[C:33]1:[C:34]([C:35]([H:65])([H:66])[H:67]):[C:36]([H:68]):[C:37]([H:69]):[C:38]([H:70]):[C:39]:2:1)([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-R5162
[C:1](=[C:2]([C@:3]1([H:41])[C@:4]([O:5][C@@:6]2([H:42])[O:7][C@:8]([C:9]([O:10][H:43])([H:44])[H:45])([H:46])[C@@:11]([O:12][H:47])([H:48])[C@:13]([O:14][H:49])([H:50])[C@@:15]2([O:16][H:51])[H:52])([H:53])[O:17][C:18]([H:54])=[C:19]([C:20](=[O:21])[O:22][C:23]([H:55])([H:56])[H:57])[C@@:24]1([C:25]([C@:26]1([H:58])[N:27]([H:59])[C:28]([H:60])([H:61])[C:29]([H:62])([H:63])[C:30]2:[C:31]1:[N:32]([H:64]):[C:33]1:[C:34]([C:35]([H:65])([H:66])[H:67]):[C:36]([H:68]):[C:37]([H:69]):[C:38]([H:70]):[C:39]:2:1)([H:71])[H:72])[H:73])[H:74])([H:75])[H:76].[H][O:40][H:77]>>[C:1](=[C:2]([C@:3]1([H:41])[C@:4]([O:40][H:77])([H:53])[O:17][C:18]([H:54])=[C:19]([C:20](=[O:21])[O:22][C:23]([H:55])([H:56])[H:57])[C@@:24]1([C:25]([C@:26]1([H:58])[N:27]([H:59])[C:28]([H:60])([H:61])[C:29]([H:62])([H:63])[C:30]2:[C:31]1:[N:32]([H:64]):[C:33]1:[C:34]([C:35]([H:65])([H:66])[H:67]):[C:36]([H:68]):[C:37]([H:69]):[C:38]([H:70]):[C:39]:2:1)([H:71])[H:72])[H:73])[H:74])([H:75])[H:76].[H][O:5][C:6]1([H:42])[O:7][C@:8]([C:9]([O:10][H:43])([H:44])[H:45])([H:46])[C@@:11]([O:12][H:47])([H:48])[C@:13]([O:14][H:49])([H:50])[C@@:15]1([O:16][H:51])[H:52]