SMIRKS
[H]OC(=O)[C@]1([H])N2C(=O)[C@@]([H])(N([H])[C:8](=[O:9])[C@:10]([N:11]([H:31])[H:32])([C:12]3:[C:13]([H:33]):[C:14]([H:34]):[C:15]([O:16][H:35]):[C:17]([H:36]):[C:18]:3[H:37])[H:38])[C@@]2([H])SC1(C([H])([H])[H])C([H])([H])[H]>>[H]O[C:8](=[O:9])[C@:10]([N:11]([H:31])[H:32])([C:12]1:[C:13]([H:33]):[C:14]([H:34]):[C:15]([O:16][H:35]):[C:17]([H:36]):[C:18]:1[H:37])[H:38]
Derived Operators
EVODEX.1-F331 - Elemental Balance
| O | -2 |
| C | -8 |
| S | -1 |
| N | -2 |
| H | -10 |
EVODEX.1-M340 - Mass Difference
-198.04640000000003
EVODEX.1-E1118 - 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]>>[#6:8](=[#8:9])(-[#6:10])-[#8]-[H]
EVODEX.1-C512 - 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]-[#6:8]
EVODEX.1-N644 - 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]-[#6:8](=[#8:9])-[#6:10]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R4898
[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:8](=[O:9])[C@:10]([N:11]([H:31])[H:32])([C:12]3:[C:13]([H:33]):[C:14]([H:34]):[C:15]([O:16][H:35]):[C:17]([H:36]):[C:18]:3[H:37])[H:38])[H:39])([H:40])[C:19](=[O:20])[N:21]2[C@:22]1([C:23](=[O:24])[O:25][H:41])[H:42])([H:43])([H:44])[H:45].[H][O:26][H:46]>>[C:8](=[O:9])([C@:10]([N:11]([H:31])[H:32])([C:12]1:[C:13]([H:33]):[C:14]([H:34]):[C:15]([O:16][H:35]):[C:17]([H:36]):[C:18]:1[H:37])[H:38])[O:26][H:46].[H][N:7]([C@@:6]1([H:40])[C@@:5]2([H:30])[S:4][C:2]([C:1]([H:43])([H:44])[H:45])([C:3]([H:27])([H:28])[H:29])[C@@:22]([C:23](=[O:24])[O:25][H:41])([H:42])[N:21]2[C:19]1=[O:20])[H:39]