SMIRKS
[H]OS(=O)(=O)C([H])([H])C([H])([H])N([H])[C:29]([C:2]([C:1]([H:87])([H:88])[H:89])([C:3]([C:4]([C:5]([C@:6]([C:7]([H:39])([H:40])[H:41])([C@@:8]1([H:42])[C:9]([H:43])([H:44])[C:10]([H:45])([H:46])[C@@:11]2([H:47])[C@:12]3([H:48])[C@@:13]([O:14][H:49])([H:50])[C:15]([H:51])([H:52])[C@:16]4([H:53])[C:17]([H:54])([H:55])[C@@:18]([O:19][H:56])([H:57])[C:20]([H:58])([H:59])[C:21]([H:60])([H:61])[C@:22]4([C:23]([H:62])([H:63])[H:64])[C@@:24]3([H:65])[C:25]([H:66])([H:67])[C:26]([H:68])([H:69])[C@:27]12[C:28]([H:70])([H:71])[H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])[H:86])=[O:30].[H][O:38][H:90]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C@:6]([C:7]([H:39])([H:40])[H:41])([C@@:8]1([H:42])[C:9]([H:43])([H:44])[C:10]([H:45])([H:46])[C@@:11]2([H:47])[C@:12]3([H:48])[C@@:13]([O:14][H:49])([H:50])[C:15]([H:51])([H:52])[C@:16]4([H:53])[C:17]([H:54])([H:55])[C@@:18]([O:19][H:56])([H:57])[C:20]([H:58])([H:59])[C:21]([H:60])([H:61])[C@:22]4([C:23]([H:62])([H:63])[H:64])[C@@:24]3([H:65])[C:25]([H:66])([H:67])[C:26]([H:68])([H:69])[C@:27]12[C:28]([H:70])([H:71])[H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([C:29](=[O:30])[O:38][H:90])[H:86])([H:87])([H:88])[H:89]
Derived Operators
EVODEX.1-F442 - Elemental Balance
| C | -2 |
| O | -3 |
| S | -1 |
| N | -1 |
| H | -7 |
EVODEX.1-M425 - Mass Difference
-125.01471
EVODEX.1-E1251 - Reaction Operator E
[#6:4]-[#6:5](=[#8:6])-[#7](-[#6](-[#6](-[#16](=[#8])(=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])-[H].[#8:35](-[H:81])-[H]>>[#6:4]-[#6:5](=[#8:6])-[#8:35]-[H:81]
EVODEX.1-C1134 - Reaction Operator C
[H]-[#8]-[#16](=[#8])(=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[#6:18].[H]-[#8:27]>>[#6:18]-[#8:27]
EVODEX.1-N1404 - Reaction Operator N
[H]-[#8]-[#16](=[#8])(=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[#6:18](-[#6:17])=[#8:19].[H]-[#8:27]-[H:67]>>[#6:17]-[#6:18](=[#8:19])-[#8:27]-[H:67]
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-R6338
[C:1]([C:2]([C:3]([C:4]([C:5]([C@:6]([C:7]([H:39])([H:40])[H:41])([C@@:8]1([H:42])[C:9]([H:43])([H:44])[C:10]([H:45])([H:46])[C@@:11]2([H:47])[C@:12]3([H:48])[C@@:13]([O:14][H:49])([H:50])[C:15]([H:51])([H:52])[C@:16]4([H:53])[C:17]([H:54])([H:55])[C@@:18]([O:19][H:56])([H:57])[C:20]([H:58])([H:59])[C:21]([H:60])([H:61])[C@:22]4([C:23]([H:62])([H:63])[H:64])[C@@:24]3([H:65])[C:25]([H:66])([H:67])[C:26]([H:68])([H:69])[C@:27]12[C:28]([H:70])([H:71])[H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([C:29](=[O:30])[N:31]([C:32]([C:33]([S:34](=[O:35])(=[O:36])[O:37][H:80])([H:81])[H:82])([H:83])[H:84])[H:85])[H:86])([H:87])([H:88])[H:89].[H][O:38][H:90]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C@:6]([C:7]([H:39])([H:40])[H:41])([C@@:8]1([H:42])[C:9]([H:43])([H:44])[C:10]([H:45])([H:46])[C@@:11]2([H:47])[C@:12]3([H:48])[C@@:13]([O:14][H:49])([H:50])[C:15]([H:51])([H:52])[C@:16]4([H:53])[C:17]([H:54])([H:55])[C@@:18]([O:19][H:56])([H:57])[C:20]([H:58])([H:59])[C:21]([H:60])([H:61])[C@:22]4([C:23]([H:62])([H:63])[H:64])[C@@:24]3([H:65])[C:25]([H:66])([H:67])[C:26]([H:68])([H:69])[C@:27]12[C:28]([H:70])([H:71])[H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([C:29](=[O:30])[O:38][H:90])[H:86])([H:87])([H:88])[H:89].[H][N:31]([C:32]([C:33]([S:34](=[O:35])(=[O:36])[O:37][H:80])([H:81])[H:82])([H:83])[H:84])[H:85]