SMIRKS
[H]C1:C(N([H])[C:7]([C@:5]([C:4]([C:3]([S:2][C:1]([H:42])([H:43])[H:44])([H:40])[H:41])([H:38])[H:39])([N:6]([H:26])[H:27])[H:37])=[O:8]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])C(=O)N([H])[H]):C:2:C:1[H].[H][O:25][H:45]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:26])[H:27])([C:7](=[O:8])[O:25][H:45])[H:37])([H:38])[H:39])([H:40])[H:41])([H:42])([H:43])[H:44]
Derived Operators
EVODEX.1-F480 - Elemental Balance
| C | -11 |
| O | -3 |
| N | -2 |
| H | -10 |
EVODEX.1-M165 - Mass Difference
-218.0692
EVODEX.1-E1294 - Reaction Operator E
[#6:23](-[#6@:22])(=[#8:24])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H].[#8:41](-[H:72])-[H]>>[#6:23](-[#6@:22])(=[#8:24])-[#8:41]-[H:72]
EVODEX.1-C561 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:9]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:27]>>[#6:9]-[#8:27]
EVODEX.1-N714 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:9](-[#6@@:7])=[#8:10]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:27]-[H:48]>>[#6:9](-[#6@@:7])(=[#8:10])-[#8:27]-[H:48]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R5435
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:26])[H:27])([C:7](=[O:8])[N:9]([C:10]1:[C:11]([H:28]):[C:12]([H:29]):[C:13]2:[C:14]([C:15]([C:16]([N:17]([H:30])[H:31])=[O:18])([H:32])[H:33]):[C:19]([H:34]):[C:20](=[O:21]):[O:22]:[C:23]:2:[C:24]:1[H:35])[H:36])[H:37])([H:38])[H:39])([H:40])[H:41])([H:42])([H:43])[H:44].[H][O:25][H:45]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:26])[H:27])([C:7](=[O:8])[O:25][H:45])[H:37])([H:38])[H:39])([H:40])[H:41])([H:42])([H:43])[H:44].[H][N:9]([C:10]1:[C:11]([H:28]):[C:12]([H:29]):[C:13]2:[C:14]([C:15]([C:16]([N:17]([H:30])[H:31])=[O:18])([H:32])[H:33]):[C:19]([H:34]):[C:20](=[O:21]):[O:22]:[C:23]:2:[C:24]:1[H:35])[H:36]