SMIRKS
[C:1]([C:2]([C:3](=[C:4]([C:5]([C:6](=[O:7])[O:8][H:23])([H:24])[H:25])[H:26])[H:27])([H:28])[H:29])([H:30])([H:31])[H:32]>>[H]OC(=O)[C@]1([H])N2C(=O)[C@@]([H])(N([H])[C:6]([C:5]([C:4](=[C:3]([C:2]([C:1]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27])[H:26])([H:24])[H:25])=[O:7])[C@@]2([H])SC1(C([H])([H])[H])C([H])([H])[H].[H][O:8][H:23]
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-R6197
[C:1]([C:2]([C:3](=[C:4]([C:5]([C:6](=[O:7])[O:8][H:23])([H:24])[H:25])[H:26])[H:27])([H:28])[H:29])([H:30])([H:31])[H:32].[H][N:15]([C@@:14]1([H:39])[C@@:13]2([H:36])[S:12][C:10]([C:9]([H:42])([H:43])[H:44])([C:11]([H:33])([H:34])[H:35])[C@@:19]([C:20](=[O:21])[O:22][H:40])([H:41])[N:18]2[C:16]1=[O:17])[H:37]>>[C:1]([C:2]([C:3](=[C:4]([C:5]([C:6](=[O:7])[N:15]([C@@:14]1([H:39])[C@@:13]2([H:36])[S:12][C:10]([C:9]([H:42])([H:43])[H:44])([C:11]([H:33])([H:34])[H:35])[C@@:19]([C:20](=[O:21])[O:22][H:40])([H:41])[N:18]2[C:16]1=[O:17])[H:37])([H:24])[H:25])[H:26])[H:27])([H:28])[H:29])([H:30])([H:31])[H:32].[H][O:8][H:23]