SMIRKS
[H]OC(=O)[C@]1([H])N2C(=O)[C@@]([H])(N([H])[C:8](=[O:9])[C:10]([C:11]3:[C:12]([H:30]):[C:13]([H:31]):[C:14]([H:32]):[C:15]([H:33]):[C:16]:3[O:17][H:34])([H:35])[H:36])[C@@]2([H])SC1(C([H])([H])[H])C([H])([H])[H].[H][O:25][H:44]>>[C:8](=[O:9])([C:10]([C:11]1:[C:12]([H:30]):[C:13]([H:31]):[C:14]([H:32]):[C:15]([H:33]):[C:16]:1[O:17][H:34])([H:35])[H:36])[O:25][H:44]
Derived Operators
EVODEX.1-F333 - Elemental Balance
| O | -3 |
| C | -8 |
| S | -1 |
| N | -2 |
| H | -12 |
EVODEX.1-M342 - Mass Difference
-216.05696000000003
EVODEX.1-E1120 - Reaction Operator E
[#6](-[#6]1(-[#6](-[H])(-[H])-[H])-[#16]-[#6@]2(-[H])-[#6](-[#7](-[#6:8](=[#8:9])-[#6:10])-[H])(-[H])-[#6](=[#8])-[#7]-2-[#6@]-1(-[#6](=[#8])-[#8]-[H])-[H])(-[H])(-[H])-[H].[#8:24](-[H:44])-[H]>>[#6:8](=[#8:9])(-[#6:10])-[#8:24]-[H:44]
EVODEX.1-C303 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@]1(-[H])-[#7]2-[#6](=[#8])-[#6](-[H])(-[#7](-[H])-[#6:8])-[#6@@]-2(-[H])-[#16]-[#6]-1(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:24]>>[#6:8]-[#8:24]
EVODEX.1-N347 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@]1(-[H])-[#7]2-[#6](=[#8])-[#6](-[H])(-[#7](-[H])-[#6:8](=[#8:9])-[#6:10])-[#6@@]-2(-[H])-[#16]-[#6]-1(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:24]-[H:44]>>[#6:8](=[#8:9])(-[#6:10])-[#8:24]-[H:44]
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-R6211
[C:1]([C:2]1([C:3]([H:26])([H:27])[H:28])[S:4][C@:5]2([H:29])[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]3:[C:12]([H:30]):[C:13]([H:31]):[C:14]([H:32]):[C:15]([H:33]):[C:16]:3[O:17][H:34])([H:35])[H:36])[H:37])([H:38])[C:18](=[O:19])[N:20]2[C@:21]1([C:22](=[O:23])[O:24][H:39])[H:40])([H:41])([H:42])[H:43].[H][O:25][H:44]>>[C:8](=[O:9])([C:10]([C:11]1:[C:12]([H:30]):[C:13]([H:31]):[C:14]([H:32]):[C:15]([H:33]):[C:16]:1[O:17][H:34])([H:35])[H:36])[O:25][H:44].[H][N:7]([C@@:6]1([H:38])[C@@:5]2([H:29])[S:4][C:2]([C:1]([H:41])([H:42])[H:43])([C:3]([H:26])([H:27])[H:28])[C@@:21]([C:22](=[O:23])[O:24][H:39])([H:40])[N:20]2[C:18]1=[O:19])[H:37]