SMIRKS
[H][C:1]([C:2]1([C:3]([H:37])([H:38])[H:39])[S:4][C@:5]2([H:40])[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([C:12]([C@@:13]([N:14]([H:41])[H:42])([C:15](=[O:16])[O:17][H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])[H:51])([H:52])[C:18](=[O:19])[N:20]2[C@@:21]1([H])[C:22](=[O:23])[O:24][H:53])([H:55])[H:56].[H]OC(=O)[C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:58])([H:62])[H:63])([H:60])[H:61])=[O:31].O=[O:35]>>[C:1]1([H:55])([H:56])[C:2]([C:3]([H:37])([H:38])[H:39])=[C:21]([C:22](=[O:23])[O:24][H:53])[N:20]2[C@:5]([H:40])([S:4]1)[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([C:12]([C@@:13]([N:14]([H:41])[H:42])([C:15](=[O:16])[O:17][H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])[H:51])([H:52])[C:18]2=[O:19].[H][O:35][C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:58])([H:62])[H:63])([H:60])[H:61])=[O:31]
Derived Operators
EVODEX.1-F62 - Elemental Balance
| O | -3 |
| C | -1 |
| H | -2 |
EVODEX.1-M102 - Mass Difference
-62.00035999999999
EVODEX.1-E599 - Reaction Operator E
[#6:1](-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:18]-[#6:19]-1(-[#6:20]=[#8:21])-[H])(-[H:48])(-[H:49])-[H].[#6:27]-[#6:28](=[#8:29])-[#6](=[#8])-[#8]-[H].[#8:33]=[#8]>>[#6:1]1(-[H:48])(-[H:49])-[#6:2](-[#6:3])=[#6:19](-[#6:20]=[#8:21])-[#7:18]-[#6:5]-[#16:4]-1.[#6:27]-[#6:28](=[#8:29])-[#8:33]-[H]
EVODEX.1-C860 - Reaction Operator C
[H]-[#6:12]-[#6:11](-[#16:13])-[#6@@:29]-[H].[H]-[#8]-[#6](=[#8])-[#6:5].[#8]=[#8:34]>>[#6:11](=[#6:29])-[#6:12]-[#16:13].[H]-[#8:34]-[#6:5]
EVODEX.1-N1076 - Reaction Operator N
[H]-[#6:12](-[#6:11]1(-[#6:10])-[#16:13]-[#6@:14]-[#7:28]-[#6@@:29]-1(-[H])-[#6:30])(-[H:35])-[H:36].[H]-[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6].[#8]=[#8:34]>>[#6:10]-[#6:11]1=[#6:29](-[#6:30])-[#7:28]-[#6@:14]-[#16:13]-[#6:12]-1(-[H:35])-[H:36].[H]-[#8:34]-[#6:5](-[#6:4])=[#8:6]
EVODEX.1-Em283 - Reaction Operator Em
[H]-[#6:12]-[#6:11]1(-[#6:10])-[#16:13]-[#6:14]-[#7:28]-[#6:29]-1(-[H])-[#6:30]=[#8:31].[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6].[#8]=[#8:34]>>[#6:10]-[#6:11]1=[#6:29](-[#6:30]=[#8:31])-[#7:28]-[#6:14]-[#16:13]-[#6:12]-1.[H]-[#8:34]-[#6:5](-[#6:4])=[#8:6]
EVODEX.1-Cm201 - Reaction Operator Cm
[H]-[#6:12]-[#6:11](-[#16:13])-[#6:29]-[H].[#6]-[#6:5].[#8]=[#8:34]>>[#6:11](=[#6:29])-[#6:12]-[#16:13].[H]-[#8:34]-[#6:5]
EVODEX.1-Nm281 - Reaction Operator Nm
[H]-[#6:12]-[#6:11]1(-[#6:10])-[#16:13]-[#6:14]-[#7:28]-[#6:29]-1(-[H])-[#6:30].[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6].[#8]=[#8:34]>>[#6:10]-[#6:11]1=[#6:29](-[#6:30])-[#7:28]-[#6:14]-[#16:13]-[#6:12]-1.[H]-[#8:34]-[#6:5](-[#6:4])=[#8:6]
Source Full Reactions
EVODEX.1-R575
[H][C:1]([C:2]1([C:3]([H:37])([H:38])[H:39])[S:4][C@:5]2([H:40])[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([C:12]([C@@:13]([N:14]([H:41])[H:42])([C:15](=[O:16])[O:17][H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])[H:51])([H:52])[C:18](=[O:19])[N:20]2[C@@:21]1([H])[C:22](=[O:23])[O:24][H:53])([H:55])[H:56].[H][O:34][C:32]([C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:58])([H:62])[H:63])([H:60])[H:61])=[O:31])=[O:33].[O:35]=[O:36]>>[C:32](=[O:33])=[O:34].[C:1]1([H:55])([H:56])[C:2]([C:3]([H:37])([H:38])[H:39])=[C:21]([C:22](=[O:23])[O:24][H:53])[N:20]2[C@:5]([H:40])([S:4]1)[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([C:12]([C@@:13]([N:14]([H:41])[H:42])([C:15](=[O:16])[O:17][H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])[H:51])([H:52])[C:18]2=[O:19].[H][O:35][C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:58])([H:62])[H:63])([H:60])[H:61])=[O:31].[H][O:36][H]