SMIRKS
[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:8](=[O:9])[C:10]([C:11]([C:12]([C:13]([C@:14]1([H:27])[S:15][C:16]([H:28])([H:29])[C@:17]2([H:30])[N:18]([H:31])[C:19](=[O:20])[N:21]([H:32])[C@:22]12[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])([H:40])[H:41].[H][O:1][H:47]>>[O:1]([C:8](=[O:9])[C:10]([C:11]([C:12]([C:13]([C@:14]1([H:27])[S:15][C:16]([H:28])([H:29])[C@:17]2([H:30])[N:18]([H:31])[C:19](=[O:20])[N:21]([H:32])[C@:22]12[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])([H:40])[H:41])[H:47]
Derived Operators
EVODEX.1-F435 - Elemental Balance
| O | -4 |
| C | -4 |
| N | -1 |
| H | -7 |
EVODEX.1-M184 - Mass Difference
-133.03751
EVODEX.1-E1238 - Reaction Operator E
[#8]=[#6](-[#8]-[H])-[#6](-[#6@](-[#7](-[#6:8](=[#8:9])-[#6:10])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H].[#8:1](-[H:23])-[H]>>[#8:1](-[#6:8](=[#8:9])-[#6:10])-[H:23]
EVODEX.1-C568 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:8].[H]-[#8:1]>>[#8:1]-[#6:8]
EVODEX.1-N721 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:8](=[#8:9])-[#6:10].[H]-[#8:1]-[H:37]>>[#8:1](-[#6:8](=[#8:9])-[#6:10])-[H:37]
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-R6237
[O:2]=[C:3]([O:4][H:26])[C:5]([C@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([C:12]([C:13]([C@:14]1([H:27])[S:15][C:16]([H:28])([H:29])[C@:17]2([H:30])[N:18]([H:31])[C:19](=[O:20])[N:21]([H:32])[C@:22]12[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])([H:40])[H:41])[H:42])([C:23](=[O:24])[O:25][H:43])[H:44])([H:45])[H:46].[H][O:1][H:47]>>[H][N:7]([C@@:6]([C:5]([C:3](=[O:2])[O:4][H:26])([H:45])[H:46])([C:23](=[O:24])[O:25][H:43])[H:44])[H:42].[O:1]([C:8](=[O:9])[C:10]([C:11]([C:12]([C:13]([C@:14]1([H:27])[S:15][C:16]([H:28])([H:29])[C@:17]2([H:30])[N:18]([H:31])[C:19](=[O:20])[N:21]([H:32])[C@:22]12[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])([H:40])[H:41])[H:47]