SMIRKS
[O:15]=[C:16]([O:17][H:38])[C:18]([C:19]1:[C:20]([H:39]):[C:21]([H:40]):[C:22]([H:41]):[C:23]([H:42]):[C:24]:1[O:25][H:43])([H:44])[H:45]>>[H]OC(=O)[C@]1([H])N2C(=O)[C@@]([H])(N([H])[C:16](=[O:15])[C:18]([C:19]3:[C:20]([H:39]):[C:21]([H:40]):[C:22]([H:41]):[C:23]([H:42]):[C:24]:3[O:25][H:43])([H:44])[H:45])[C@@]2([H])SC1(C([H])([H])[H])C([H])([H])[H].[H][O:17][H:38]
Derived Operators
EVODEX.1-F332 - Elemental Balance
| O | 3 |
| C | 8 |
| S | 1 |
| N | 2 |
| H | 12 |
EVODEX.1-M341 - Mass Difference
216.05696000000003
EVODEX.1-E1119 - Reaction Operator E
[#6:2]-[#6:10](=[#8:11])-[#8:12]-[H:44]>>[#6:2]-[#6:10](=[#8:11])-[#7](-[#6@@]1(-[H])-[#6@@]2(-[H])-[#16]-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[#6](=[#8])-[#8]-[H])(-[H])-[#7]-2-[#6]-1=[#8])-[H].[#8:12](-[H:44])-[H]
EVODEX.1-C680 - Reaction Operator C
[#6:7]-[#8:9]>>[H]-[#8]-[#6](=[#8])-[#6]1(-[H])-[#7]2-[#6](=[#8])-[#6](-[H])(-[#7](-[H])-[#6:7])-[#6]-2(-[H])-[#16]-[#6]-1(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:9]
EVODEX.1-N838 - Reaction Operator N
[#6:6]-[#6:7](=[#8:8])-[#8:9]-[H:39]>>[H]-[#8]-[#6](=[#8])-[#6]1(-[H])-[#7]2-[#6](=[#8])-[#6](-[H])(-[#7](-[H])-[#6:7](-[#6:6])=[#8:8])-[#6]-2(-[H])-[#16]-[#6]-1(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:9]-[H:39]
EVODEX.1-Em71 - Reaction Operator Em
[#6:19]-[#6:20](=[#8:21])-[#8:22]>>[#6]-[#7](-[H])-[#6:20](-[#6:19])=[#8:21].[H]-[#8:22]
EVODEX.1-Nm85 - Reaction Operator Nm
[#6:19]-[#6:20](=[#8:21])-[#8:22]>>[#6]-[#7](-[H])-[#6:20](-[#6:19])=[#8:21].[H]-[#8:22]
Source Full Reactions
EVODEX.1-R6212
[H][N:7]([C@@:6]1([H:32])[C@@:5]2([H:29])[S:4][C:2]([C:1]([H:35])([H:36])[H:37])([C:3]([H:26])([H:27])[H:28])[C@@:11]([C:12](=[O:13])[O:14][H:33])([H:34])[N:10]2[C:8]1=[O:9])[H:30].[O:15]=[C:16]([O:17][H:38])[C:18]([C:19]1:[C:20]([H:39]):[C:21]([H:40]):[C:22]([H:41]):[C:23]([H:42]):[C:24]:1[O:25][H:43])([H:44])[H:45]>>[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:16](=[O:15])[C:18]([C:19]3:[C:20]([H:39]):[C:21]([H:40]):[C:22]([H:41]):[C:23]([H:42]):[C:24]:3[O:25][H:43])([H:44])[H:45])[H:30])([H:32])[C:8](=[O:9])[N:10]2[C@:11]1([C:12](=[O:13])[O:14][H:33])[H:34])([H:35])([H:36])[H:37].[H][O:17][H:38]