SMIRKS
[H]OS(=O)(=O)C([H])([H])C([H])([H])N([H])[C:5]([C:4]([C:3]([C@@:2]([C:1]([H:75])([H:76])[H:77])([C@@:14]1([H:45])[C:15]([H:46])([H:47])[C:16]([H:48])([H:49])[C@@:17]2([H:50])[C@:18]3([H:51])[C:19]([H:52])([H:53])[C:20]([H:54])([H:55])[C@:21]4([H:56])[C:22]([H:57])([H:58])[C:23](=[O:24])[C:25]([H:59])([H:60])[C:26]([H:61])([H:62])[C@:27]4([C:28]([H:63])([H:64])[H:65])[C@@:29]3([H:66])[C:30]([H:67])([H:68])[C:31]([H:69])([H:70])[C@:32]12[C:33]([H:71])([H:72])[H:73])[H:74])([H:43])[H:44])([H:41])[H:42])=[O:6]>>[H]O[C:5]([C:4]([C:3]([C@@:2]([C:1]([H:75])([H:76])[H:77])([C@@:14]1([H:45])[C:15]([H:46])([H:47])[C:16]([H:48])([H:49])[C@@:17]2([H:50])[C@:18]3([H:51])[C:19]([H:52])([H:53])[C:20]([H:54])([H:55])[C@:21]4([H:56])[C:22]([H:57])([H:58])[C:23](=[O:24])[C:25]([H:59])([H:60])[C:26]([H:61])([H:62])[C@:27]4([C:28]([H:63])([H:64])[H:65])[C@@:29]3([H:66])[C:30]([H:67])([H:68])[C:31]([H:69])([H:70])[C@:32]12[C:33]([H:71])([H:72])[H:73])[H:74])([H:43])[H:44])([H:41])[H:42])=[O:6]
Derived Operators
EVODEX.1-F542 - Elemental Balance
| O | -2 |
| C | -2 |
| S | -1 |
| N | -1 |
| H | -5 |
EVODEX.1-M514 - Mass Difference
-107.00415
EVODEX.1-E1361 - Reaction Operator E
[#6:4]-[#6:5](=[#8:6])-[#7](-[#6](-[#6](-[#16](=[#8])(=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])-[H]>>[#6:4]-[#6:5](=[#8:6])-[#8]-[H]
EVODEX.1-C696 - Reaction Operator C
[H]-[#8]-[#16](=[#8])(=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[#6:5]>>[H]-[#8]-[#6:5]
EVODEX.1-N860 - Reaction Operator N
[H]-[#8]-[#16](=[#8])(=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[#6:5](-[#6:4])=[#8:6]>>[H]-[#8]-[#6:5](-[#6:4])=[#8:6]
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-R6339
[C:1]([C@:2]([C:3]([C:4]([C:5](=[O:6])[N:7]([C:8]([C:9]([S:10](=[O:11])(=[O:12])[O:13][H:35])([H:36])[H:37])([H:38])[H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([C@@:14]1([H:45])[C:15]([H:46])([H:47])[C:16]([H:48])([H:49])[C@@:17]2([H:50])[C@:18]3([H:51])[C:19]([H:52])([H:53])[C:20]([H:54])([H:55])[C@:21]4([H:56])[C:22]([H:57])([H:58])[C:23](=[O:24])[C:25]([H:59])([H:60])[C:26]([H:61])([H:62])[C@:27]4([C:28]([H:63])([H:64])[H:65])[C@@:29]3([H:66])[C:30]([H:67])([H:68])[C:31]([H:69])([H:70])[C@:32]12[C:33]([H:71])([H:72])[H:73])[H:74])([H:75])([H:76])[H:77].[H][O:34][H:78]>>[C:1]([C@:2]([C:3]([C:4]([C:5](=[O:6])[O:34][H:78])([H:41])[H:42])([H:43])[H:44])([C@@:14]1([H:45])[C:15]([H:46])([H:47])[C:16]([H:48])([H:49])[C@@:17]2([H:50])[C@:18]3([H:51])[C:19]([H:52])([H:53])[C:20]([H:54])([H:55])[C@:21]4([H:56])[C:22]([H:57])([H:58])[C:23](=[O:24])[C:25]([H:59])([H:60])[C:26]([H:61])([H:62])[C@:27]4([C:28]([H:63])([H:64])[H:65])[C@@:29]3([H:66])[C:30]([H:67])([H:68])[C:31]([H:69])([H:70])[C@:32]12[C:33]([H:71])([H:72])[H:73])[H:74])([H:75])([H:76])[H:77].[H][N:7]([C:8]([C:9]([S:10](=[O:11])(=[O:12])[O:13][H:35])([H:36])[H:37])([H:38])[H:39])[H:40]