SMIRKS
[H]O[C@@:28]1([H:52])[C@:20]([O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]2([H:55])[C@:7]([O:8][H:40])([H:41])[C:6]([H:38])([H:39])[C@@:5]([N:4]3:[C:3]([H:36]):[C:2]([C:1]([H:57])([H:58])[H:59]):[C:34](=[O:35]):[N:33]([H:56]):[C:31]:3=[O:32])([H:37])[O:30]2)([H:53])[H:54])(=[O:13])[O:14][H:42])(=[O:17])[O:18][H:43])([H:44])[O:21][C@@:22]([C:23]([H:45])([H:46])[H:47])([H:48])[C:24](=[O:25])[C@:26]1([H])[O:27][H]>>[H][C:28]1([H:52])[C@:20]([O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]2([H:55])[C@:7]([O:8][H:40])([H:41])[C:6]([H:38])([H:39])[C@@:5]([N:4]3:[C:3]([H:36]):[C:2]([C:1]([H:57])([H:58])[H:59]):[C:34](=[O:35]):[N:33]([H:56]):[C:31]:3=[O:32])([H:37])[O:30]2)([H:53])[H:54])(=[O:13])[O:14][H:42])(=[O:17])[O:18][H:43])([H:44])[O:21][C@@:22]([C:23]([H:45])([H:46])[H:47])([H:48])[C:24](=[O:25])[C:26]1=[O:27]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E495 - Reaction Operator E
[#8:1]=[#6:2]-[#6@:3](-[#8:4]-[H])(-[#6@@:5](-[#8]-[H])(-[#6@:7])-[H:18])-[H]>>[#8:1]=[#6:2]-[#6:3](=[#8:4])-[#6:5](-[#6@:7])(-[H:18])-[H]
EVODEX.1-C743 - Reaction Operator C
[H]-[#8]-[#6@@:6]-[#6@:4](-[H])-[#8:5]-[H]>>[H]-[#6:6]-[#6:4]=[#8:5]
EVODEX.1-N949 - Reaction Operator N
[H]-[#8]-[#6@@:6](-[#6@:4](-[H])(-[#6:2])-[#8:5]-[H])(-[#6@@:8])-[H:20]>>[H]-[#6:6](-[#6:4](-[#6:2])=[#8:5])(-[#6@@:8])-[H:20]
EVODEX.1-Em760 - Reaction Operator Em
[H]-[#8]-[#6:6](-[#6:4](-[H])(-[#6:2]=[#8:1])-[#8:5]-[H])-[#6:8]>>[H]-[#6:6](-[#6:4](-[#6:2]=[#8:1])=[#8:5])-[#6:8]
EVODEX.1-Nm686 - Reaction Operator Nm
[H]-[#8]-[#6:6](-[#6:4](-[H])(-[#6:2])-[#8:5]-[H])-[#6:8]>>[H]-[#6:6](-[#6:4](-[#6:2])=[#8:5])-[#6:8]
Source Full Reactions
EVODEX.1-R7003
[H][C@:26]1([O:27][H])[C:24](=[O:25])[C@:22]([C:23]([H:45])([H:46])[H:47])([H:48])[O:21][C@@:20]([O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]2([H:55])[C@:7]([O:8][H:40])([H:41])[C:6]([H:38])([H:39])[C@@:5]([N:4]3:[C:3]([H:36]):[C:2]([C:1]([H:57])([H:58])[H:59]):[C:34](=[O:35]):[N:33]([H:56]):[C:31]:3=[O:32])([H:37])[O:30]2)([H:53])[H:54])(=[O:13])[O:14][H:42])(=[O:17])[O:18][H:43])([H:44])[C@@:28]1([O:29][H:51])[H:52]>>[H][C:28]1([H:52])[C@:20]([O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]2([H:55])[C@:7]([O:8][H:40])([H:41])[C:6]([H:38])([H:39])[C@@:5]([N:4]3:[C:3]([H:36]):[C:2]([C:1]([H:57])([H:58])[H:59]):[C:34](=[O:35]):[N:33]([H:56]):[C:31]:3=[O:32])([H:37])[O:30]2)([H:53])[H:54])(=[O:13])[O:14][H:42])(=[O:17])[O:18][H:43])([H:44])[O:21][C@@:22]([C:23]([H:45])([H:46])[H:47])([H:48])[C:24](=[O:25])[C:26]1=[O:27].[H][O:29][H:51]