SMIRKS
[C:1]([O:2][C:3](=[O:4])[C@:5]([C:6]([C:7]([C:8](=[O:9])[O:10][H:27])([H:28])[H:29])([H:30])[H:31])([N:11]([C:12](=[O:13])[C@:14]1([H:32])[C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[C:17]([H:37])([H:38])[N:18]1[H:39])[H:40])[H:41])([H:42])([H:43])[H:44]>>[H]C1:C([H]):C([H]):C(C([H])([H])O[C:12](=[O:13])[C@:14]2([H:32])[C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[C:17]([H:37])([H:38])[N:18]2[H:39]):C([H]):C:1[H].[H][N:11]([C@:5]([C:3]([O:2][C:1]([H:42])([H:43])[H:44])=[O:4])([C:6]([C:7]([C:8](=[O:9])[O:10][H:27])([H:28])[H:29])([H:30])[H:31])[H:41])[H:40]
Derived Operators
EVODEX.1-F76 - Elemental Balance
| O | 1 |
| C | 7 |
| H | 8 |
EVODEX.1-M219 - Mass Difference
108.05754
EVODEX.1-E643 - Reaction Operator E
[#7:6](-[#6@@:5])(-[#6:7](=[#8:8])-[#6:9])-[H:39]>>[#6:7](=[#8:8])(-[#6:9])-[#8]-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H].[#7:6](-[#6@@:5])(-[H:39])-[H]
EVODEX.1-C1120 - Reaction Operator C
[#7:13]-[#6:14]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6:14]):[#6](-[H]):[#6]:1-[H].[H]-[#7:13]
EVODEX.1-N1383 - Reaction Operator N
[#7:13](-[#6@:5])(-[#6:14](=[#8:15])-[#6:16])-[H:40]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6:14](=[#8:15])-[#6:16]):[#6](-[H]):[#6]:1-[H].[H]-[#7:13](-[#6@:5])-[H:40]
EVODEX.1-Em70 - Reaction Operator Em
[#8:3]=[#6:4](-[#6:5])-[#7:12]-[#6:13]>>[#6]-[#8]-[#6:4](=[#8:3])-[#6:5].[H]-[#7:12]-[#6:13]
EVODEX.1-Nm84 - Reaction Operator Nm
[#8:3]=[#6:4](-[#6:5])-[#7:12]-[#6:13]>>[#6]-[#8]-[#6:4](=[#8:3])-[#6:5].[H]-[#7:12]-[#6:13]
Source Full Reactions
EVODEX.1-R5521
[C:1]([O:2][C:3](=[O:4])[C@:5]([C:6]([C:7]([C:8](=[O:9])[O:10][H:27])([H:28])[H:29])([H:30])[H:31])([N:11]([C:12](=[O:13])[C@:14]1([H:32])[C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[C:17]([H:37])([H:38])[N:18]1[H:39])[H:40])[H:41])([H:42])([H:43])[H:44].[H][O:19][C:20]([C:21]1:[C:22]([H:45]):[C:23]([H:46]):[C:24]([H:47]):[C:25]([H:48]):[C:26]:1[H:49])([H:50])[H:51]>>[C:12](=[O:13])([C@:14]1([H:32])[C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[C:17]([H:37])([H:38])[N:18]1[H:39])[O:19][C:20]([C:21]1:[C:22]([H:45]):[C:23]([H:46]):[C:24]([H:47]):[C:25]([H:48]):[C:26]:1[H:49])([H:50])[H:51].[H][N:11]([C@:5]([C:3]([O:2][C:1]([H:42])([H:43])[H:44])=[O:4])([C:6]([C:7]([C:8](=[O:9])[O:10][H:27])([H:28])[H:29])([H:30])[H:31])[H:41])[H:40]