SMIRKS
[H][N:7]([C@@:6]1([H:33])[C@@:5]2([H:30])[S:4][C:2]([C:1]([H:36])([H:37])[H:38])([C:3]([H:27])([H:28])[H:29])[C@@:11]([C:12](=[O:13])[O:14][H:34])([H:35])[N:10]2[C:8]1=[O:9])[H:31].[H]O[C:17]([C@:16]([N:15]([H:46])[H:47])([C:20]1:[C:21]([H:40]):[C:22]([H:41]):[C:23]([O:24][H:42]):[C:25]([H:43]):[C:26]:1[H:44])[H:45])=[O:18]>>[C:1]([C:2]1([C:3]([H:27])([H:28])[H:29])[S:4][C@:5]2([H:30])[C@@:6]([N:7]([C:17]([C@:16]([N:15]([H:46])[H:47])([C:20]3:[C:21]([H:40]):[C:22]([H:41]):[C:23]([O:24][H:42]):[C:25]([H:43]):[C:26]:3[H:44])[H:45])=[O:18])[H:31])([H:33])[C:8](=[O:9])[N:10]2[C@:11]1([C:12](=[O:13])[O:14][H:34])[H:35])([H:36])([H:37])[H:38]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E499 - Reaction Operator E
[#7:1](-[#6@@:2])(-[H:71])-[H].[#7:8]-[#6@:9](-[#6:10](=[#8:11])-[#8]-[H])(-[#6@:13])-[H:79]>>[#7:1](-[#6@@:2])(-[#6:10](-[#6@@:9](-[#7:8])(-[#6@:13])-[H:79])=[#8:11])-[H:71]
EVODEX.1-C1112 - Reaction Operator C
([H]-[#7:7].[#6@@:5].[#6@@:11]).[H]-[#8]-[#6:17]>>([#7:7]-[#6:17].[#6@:5].[#6@:11])
EVODEX.1-N1368 - Reaction Operator N
[H]-[#7:7](-[#6@@:6]-[#6@@:5]1(-[H:29])-[#16:4]-[#6:2]-[#6@@:11](-[#6:12])(-[H:34])-[#7:10]-1)-[H:30].[H]-[#8]-[#6:17](-[#6@:16])=[#8:18]>>[#6:2]1-[#16:4]-[#6@:5](-[H:29])(-[#6@@:6]-[#7:7](-[#6:17](-[#6@:16])=[#8:18])-[H:30])-[#7:10]-[#6@:11]-1(-[#6:12])-[H:34]
EVODEX.1-Em33 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[H]-[#7:47]-[#6:46]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46]
EVODEX.1-Nm34 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[H]-[#7:47]-[#6:46]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46]
Source Full Reactions
EVODEX.1-R4899
[H][N:7]([C@@:6]1([H:33])[C@@:5]2([H:30])[S:4][C:2]([C:1]([H:36])([H:37])[H:38])([C:3]([H:27])([H:28])[H:29])[C@@:11]([C:12](=[O:13])[O:14][H:34])([H:35])[N:10]2[C:8]1=[O:9])[H:31].[N:15]([C@@:16]([C:17](=[O:18])[O:19][H:39])([C:20]1:[C:21]([H:40]):[C:22]([H:41]):[C:23]([O:24][H:42]):[C:25]([H:43]):[C:26]:1[H:44])[H:45])([H:46])[H:47]>>[C:1]([C:2]1([C:3]([H:27])([H:28])[H:29])[S:4][C@:5]2([H:30])[C@@:6]([N:7]([C:17]([C@:16]([N:15]([H:46])[H:47])([C:20]3:[C:21]([H:40]):[C:22]([H:41]):[C:23]([O:24][H:42]):[C:25]([H:43]):[C:26]:3[H:44])[H:45])=[O:18])[H:31])([H:33])[C:8](=[O:9])[N:10]2[C@:11]1([C:12](=[O:13])[O:14][H:34])[H:35])([H:36])([H:37])[H:38].[H][O:19][H:39]