SMIRKS
O=[C:37]1[C@:2]([C:1]([H:69])([H:70])[H:71])([H:49])[O:3][C@@:4]([O:5][P:6](=[O:7])([O:8][H:50])[O:9][P:10](=[O:11])([O:12][H:51])[O:13][C:14]([C@@:15]2([H:52])[O:16][C@:17]([N:18]3:[C:19]([H:53]):[N:20]:[C:21]4:[C:22](=[O:23]):[N:24]([H:54]):[C:25](=[N:26][H:55]):[N:27]([H:56]):[C:28]:3:4)([H:57])[C@@:29]([O:30][H:58])([H:59])[C@@:31]2([O:32][H:60])[H:61])([H:62])[H:63])([H:64])[C@:33]([O:34][H:65])([H:66])[C@:35]1([O:36][H:67])[H:68].[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])[N:39]([H:79])[H:80]>>[H][C@@:37]1([N:39]([H:79])[H:80])[C@:2]([C:1]([H:69])([H:70])[H:71])([H:49])[O:3][C@@:4]([O:5][P:6](=[O:7])([O:8][H:50])[O:9][P:10](=[O:11])([O:12][H:51])[O:13][C:14]([C@@:15]2([H:52])[O:16][C@:17]([N:18]3:[C:19]([H:53]):[N:20]:[C:21]4:[C:22](=[O:23]):[N:24]([H:54]):[C:25](=[N:26][H:55]):[N:27]([H:56]):[C:28]:3:4)([H:57])[C@@:29]([O:30][H:58])([H:59])[C@@:31]2([O:32][H:60])[H:61])([H:62])[H:63])([H:64])[C@:33]([O:34][H:65])([H:66])[C@:35]1([O:36][H:67])[H:68]
Derived Operators
EVODEX.1-F59 - Elemental Balance
| C | -5 |
| O | -5 |
| H | -6 |
EVODEX.1-M57 - Mass Difference
-146.02147999999997
EVODEX.1-E594 - Reaction Operator E
[#6:6](-[#6@:5])(=[#8])-[#6@@:8].[#7:41](-[#6@@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H:81])-[H:82]>>[#7:41](-[#6@@:6](-[#6@:5])(-[H])-[#6@@:8])(-[H:81])-[H:82]
EVODEX.1-C66 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7:1].[#8]=[#6:14]>>[H]-[#6@:14]-[#7:1]
EVODEX.1-N52 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7:1](-[H:30])-[H:31].[#8]=[#6:14](-[#6:12])-[#6:16]>>[H]-[#6@:14](-[#7:1](-[H:30])-[H:31])(-[#6:12])-[#6:16]
EVODEX.1-Em105 - Reaction Operator Em
[#8]=[#6:35](-[#6:33])-[#6:37].[#6]-[#6](-[H])(-[#6])-[#7:39]>>[H]-[#6:35](-[#7:39])(-[#6:33])-[#6:37]
EVODEX.1-Nm15 - Reaction Operator Nm
[#6]-[#6](-[H])(-[#6])-[#7:5].[#8]=[#6:15](-[#6:14])-[#6:17]>>[H]-[#6:15](-[#7:5])(-[#6:14])-[#6:17]
Source Full Reactions
EVODEX.1-R3514
[C:1]([C@@:2]1([H:49])[O:3][C@@:4]([O:5][P:6](=[O:7])([O:8][H:50])[O:9][P:10](=[O:11])([O:12][H:51])[O:13][C:14]([C@@:15]2([H:52])[O:16][C@:17]([N:18]3:[C:19]([H:53]):[N:20]:[C:21]4:[C:22](=[O:23]):[N:24]([H:54]):[C:25](=[N:26][H:55]):[N:27]([H:56]):[C:28]:3:4)([H:57])[C@@:29]([O:30][H:58])([H:59])[C@@:31]2([O:32][H:60])[H:61])([H:62])[H:63])([H:64])[C@:33]([O:34][H:65])([H:66])[C@:35]([O:36][H:67])([H:68])[C:37]1=[O:38])([H:69])([H:70])[H:71].[H][C@:40]([N:39]([H:79])[H:80])([C:41]([C:42]([C:43](=[O:44])[O:45][H:72])([H:73])[H:74])([H:75])[H:76])[C:46](=[O:47])[O:48][H:77]>>[H][C@@:37]1([N:39]([H:79])[H:80])[C@:2]([C:1]([H:69])([H:70])[H:71])([H:49])[O:3][C@@:4]([O:5][P:6](=[O:7])([O:8][H:50])[O:9][P:10](=[O:11])([O:12][H:51])[O:13][C:14]([C@@:15]2([H:52])[O:16][C@:17]([N:18]3:[C:19]([H:53]):[N:20]:[C:21]4:[C:22](=[O:23]):[N:24]([H:54]):[C:25](=[N:26][H:55]):[N:27]([H:56]):[C:28]:3:4)([H:57])[C@@:29]([O:30][H:58])([H:59])[C@@:31]2([O:32][H:60])[H:61])([H:62])[H:63])([H:64])[C@:33]([O:34][H:65])([H:66])[C@:35]1([O:36][H:67])[H:68].[O:38]=[C:40]([C:41]([C:42]([C:43](=[O:44])[O:45][H:72])([H:73])[H:74])([H:75])[H:76])[C:46](=[O:47])[O:48][H:77]