SMIRKS
[H]O[C@]1([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@@:19]2([H:64])[C@@:10]([O:9][C@:8]3([H:65])[C@:5]([C:6]([O:7][H:40])([H:41])[H:42])([H:43])[O:4][C@:3]([O:2][C:1]([H:73])([H:74])[H:75])([H:39])[C@@:33]([N:34]([C:35]([C:36]([H:68])([H:69])[H:70])=[O:37])[H:71])([H:72])[C@:31]3([O:32][H:66])[H:67])([H:44])[O:11][C@@:12]([C:13]([O:14][H:45])([H:46])[H:47])([H:48])[C@@:15]([O:16][H:49])([H:50])[C@@:17]2([O:18][H:51])[H:52])[C@@]1([H])O[H].[H][O:38][H:76]>>[C:1]([O:2][C@:3]1([H:39])[O:4][C@@:5]([C:6]([O:7][H:40])([H:41])[H:42])([H:43])[C@:8]([O:9][C@:10]2([H:44])[O:11][C@@:12]([C:13]([O:14][H:45])([H:46])[H:47])([H:48])[C@@:15]([O:16][H:49])([H:50])[C@@:17]([O:18][H:51])([H:52])[C@:19]2([O:38][H:76])[H:64])([H:65])[C@@:31]([O:32][H:66])([H:67])[C@:33]1([N:34]([C:35]([C:36]([H:68])([H:69])[H:70])=[O:37])[H:71])[H:72])([H:73])([H:74])[H:75]
Derived Operators
EVODEX.1-F405 - Elemental Balance
| C | -6 |
| O | -5 |
| H | -12 |
EVODEX.1-M397 - Mass Difference
-164.06846
EVODEX.1-E1210 - Reaction Operator E
[#8](-[#6@@:12](-[#6@:3])(-[#6@@:10])-[H:45])-[#6@]1(-[H])-[#8]-[#6@](-[#6](-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H].[#8:24](-[H:49])-[H]>>[#8:24](-[#6@@:12](-[#6@:3])(-[#6@@:10])-[H:45])-[H:49]
EVODEX.1-C1408 - Reaction Operator C
([H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#6](-[H])(-[H])-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:19]-[#6@@:10])-[#6@@]-1(-[H])-[#8]-[H].[#6@:5].[#6@@:33]-[#6@:31]).[H]-[#8:38]>>([#8:38]-[#6@:19]-[#6@:10].[#6@@:5].[#6@@:31]-[#6@:33])
EVODEX.1-N1790 - Reaction Operator N
[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#6](-[H])(-[H])-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:19](-[H:64])(-[#6@@:10](-[#8:9]-[#6@@:8]2-[#6@:5](-[#6:6])(-[H:43])-[#8:4]-[#6@:3]-[#6@@:33](-[#7:34])(-[H:72])-[#6@:31]-2(-[#8:32])-[H:67])(-[H:44])-[#8:11])-[#6@@:17])-[#6@@]-1(-[H])-[#8]-[H].[H]-[#8:38]-[H:76]>>[#8:4]1-[#6@:3]-[#6@@:33](-[#6@:31](-[#6@:8](-[#6@:5]-1(-[#6:6])-[H:43])-[#8:9]-[#6@:10](-[H:44])(-[#8:11])-[#6@@:19](-[#6@@:17])(-[#8:38]-[H:76])-[H:64])(-[#8:32])-[H:67])(-[#7:34])-[H:72]
EVODEX.1-Em68 - Reaction Operator Em
[#6]-[#8]-[#6:19](-[#6:10])-[#6:17].[H]-[#8:38]>>[#6:10]-[#6:19](-[#6:17])-[#8:38]
EVODEX.1-Nm82 - Reaction Operator Nm
[#6]-[#8]-[#6:19](-[#6:10])-[#6:17].[H]-[#8:38]>>[#6:10]-[#6:19](-[#6:17])-[#8:38]
Source Full Reactions
EVODEX.1-R5342
[C:1]([O:2][C@:3]1([H:39])[O:4][C@@:5]([C:6]([O:7][H:40])([H:41])[H:42])([H:43])[C@:8]([O:9][C@:10]2([H:44])[O:11][C@@:12]([C:13]([O:14][H:45])([H:46])[H:47])([H:48])[C@@:15]([O:16][H:49])([H:50])[C@@:17]([O:18][H:51])([H:52])[C@:19]2([O:20][C@:21]2([H:53])[O:22][C@:23]([C:24]([H:54])([H:55])[H:56])([H:57])[C@:25]([O:26][H:58])([H:59])[C@:27]([O:28][H:60])([H:61])[C@@:29]2([O:30][H:62])[H:63])[H:64])([H:65])[C@@:31]([O:32][H:66])([H:67])[C@:33]1([N:34]([C:35]([C:36]([H:68])([H:69])[H:70])=[O:37])[H:71])[H:72])([H:73])([H:74])[H:75].[H][O:38][H:76]>>[C:1]([O:2][C@:3]1([H:39])[O:4][C@@:5]([C:6]([O:7][H:40])([H:41])[H:42])([H:43])[C@:8]([O:9][C@:10]2([H:44])[O:11][C@@:12]([C:13]([O:14][H:45])([H:46])[H:47])([H:48])[C@@:15]([O:16][H:49])([H:50])[C@@:17]([O:18][H:51])([H:52])[C@:19]2([O:38][H:76])[H:64])([H:65])[C@@:31]([O:32][H:66])([H:67])[C@:33]1([N:34]([C:35]([C:36]([H:68])([H:69])[H:70])=[O:37])[H:71])[H:72])([H:73])([H:74])[H:75].[H][O:20][C@:21]1([H:53])[O:22][C@:23]([C:24]([H:54])([H:55])[H:56])([H:57])[C@:25]([O:26][H:58])([H:59])[C@:27]([O:28][H:60])([H:61])[C@@:29]1([O:30][H:62])[H:63]